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Maxadilan trifluoroacetate salt

CAT: 0926-FM109954-01Size: 250 µgDry Ice: NoHazardous: No
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CAS Number
135374-80-0
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@H]1CSSC[C@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) CNC (=O) [C@@H]2CCCN2C (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC (=O) [C@@H] (NC1=O) CCC (=O) N) CCCCN) CCC (=O) N) C) CC3=CN=CN3) CC4=CN=CN4) CO) CC (=O) N) C (C) C) CC (C) C) CCC (=O) N) [C@@H] (C) O) CO) C (C) C) CCC (=O) N) [C@@H] (C) O) [C@@H] (C) O) C) [C@@H] (C) O) CC5=CC=CC=C5) [C@@H] (C) O) CO) CCSC) CC (=O) O) [C@@H] (C) O) CO) CCC (=O) N) CC (C) C) CC (=O) N) CO) C (C) C) CC6=CC=CC=C6) CCCCN) CCC (=O) O) C (=O) N[C@@H] (CCSC) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCC (=O) N) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCC (=O) O) C (=O) N[C@@H] (CC7=CC=CC=C7) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (C) C (=O) O) NC (=O) [C@H] (C) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CC8=CC=CC=C8) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@@H]9CSSC[C@@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N9) [C@@H] (C) O) C) CC (=O) O) N
Molecular Formula
C291H466N86O94S6
Molecular Weight
6,865.73 g/mol
Controlled
No

Chemical Information

Maxadilan protein, insect

Maxadilan has been reported in Lutzomyia longipalpis with data available.

CAS Number135374-80-0
PubChem CID121596043
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1aS,3S,4aS,6S,7aS,9S,10aS,12S,15S,16aS,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87R,92R,95S,98S)-87-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(4R,7S,10S,13S,16R)-16-amino-13-(carboxymethyl)-7-[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-81,98-bis(4-aminobutyl)-10a,63-bis(2-amino-2-oxoethyl)-6,42,54,78,84-pentakis(3-amino-3-oxopropyl)-1a,27-dibenzyl-95-(2-carboxyethyl)-15-(carboxymethyl)-12,24,30,36,39,51-hexakis[(1R)-1-hydroxyethyl]-7a,9,21,48,66-pentakis(hydroxymethyl)-69,72-bis(1H-imidazol-5-ylmethyl)-33,75-dimethyl-3,57-bis(2-methylpropyl)-18-(2-methylsulfanylethyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,94,97-heptatriacontaoxo-4a,45,60-tri(propan-2-yl)-89,90-dithia-1,2a,4,5a,7,8a,10,11a,13,14a,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,96,99-heptatriacontazabicyclo[114.3.0]nonadecahectane-92-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC291H465N85O95S6
Molecular Weight6867
XLogP-39.8
Topological Polar Surface Area3130
Hydrogen Bond Donor Count101
Hydrogen Bond Acceptor Count113
Rotatable Bond Count232
Heavy Atom Count477
Formal Charge0
Complexity17600
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CCCCN)CCC(=O)N)C)CC3=CN=CN3)CC4=CN=CN4)CO)CC(=O)N)C(C)C)CC(C)C)CCC(=O)N)[C@@H](C)O)CO)C(C)C)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)C)[C@@H](C)O)CC5=CC=CC=C5)[C@@H](C)O)CO)CCSC)CC(=O)O)[C@@H](C)O)CO)CCC(=O)N)CC(C)C)CC(=O)N)CO)C(C)C)CC6=CC=CC=C6)CCCCN)CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]9CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N9)[C@@H](C)O)C)CC(=O)O)N
InChI
InChI=1S/C291H465N85O95S6/c1-27-141(12)223(368-232(412)143(14)319-236(416)161(66-40-48-96-292)324-245(425)169(74-56-104-314-291(310)311)332-259(439)183(111-155-60-34-29-35-61-155)346-248(428)173(79-88-207(304)392)340-276(456)202-133-475-474-130-160(300)235(415)345-190(118-216(403)404)256(436)320-144(15)233(413)370-226(149(20)384)287(467)364-202)281(461)355-192(120-218(407)408)264(444)351-191(119-217(405)406)265(445)363-201-132-477-476-131-200(275(455)342-179(94-106-472-25)252(432)329-167(72-46-54-102-298)242(422)334-171(77-86-205(302)390)246(426)327-164(69-43-51-99-295)240(420)325-163(68-42-50-98-294)239(419)326-165(70-44-52-100-296)243(423)335-177(83-92-214(399)400)249(429)347-182(110-154-58-32-28-33-59-154)258(438)330-162(67-41-49-97-293)237(417)322-146(17)290(470)471)362-251(431)178(84-93-215(401)402)336-244(424)168(73-47-55-103-299)331-260(440)184(112-156-62-36-30-37-63-156)353-280(460)222(140(10)11)367-272(452)198(128-380)358-263(443)188(116-211(308)396)323-213(398)124-315-277(457)203-75-57-105-376(203)289(469)194(109-137(4)5)356-250(430)174(80-89-208(305)393)338-269(449)196(126-378)359-286(466)229(152(23)387)374-268(448)193(121-219(409)410)350-253(433)180(95-107-473-26)341-270(450)197(127-379)360-285(465)228(151(22)386)373-266(446)185(113-157-64-38-31-39-65-157)354-283(463)225(148(19)383)369-234(414)145(16)321-282(462)224(147(18)382)375-288(468)230(153(24)388)372-255(435)176(82-91-210(307)395)343-278(458)220(138(6)7)366-273(453)199(129-381)361-284(464)227(150(21)385)371-254(434)175(81-90-209(306)394)337-257(437)181(108-136(2)3)352-279(459)221(139(8)9)365-267(447)189(117-212(309)397)349-271(451)195(125-377)357-262(442)187(115-159-123-313-135-317-159)348-261(441)186(114-158-122-312-134-316-158)344-231(411)142(13)318-238(418)170(76-85-204(301)389)333-241(421)166(71-45-53-101-297)328-247(427)172(339-274(201)454)78-87-206(303)391/h28-39,58-65,122-123,134-153,160-203,220-230,377-388H,27,40-57,66-121,124-133,292-300H2,1-26H3,(H2,301,389)(H2,302,390)(H2,303,391)(H2,304,392)(H2,305,393)(H2,306,394)(H2,307,395)(H2,308,396)(H2,309,397)(H,312,316)(H,313,317)(H,315,457)(H,318,418)(H,319,416)(H,320,436)(H,321,462)(H,322,417)(H,323,398)(H,324,425)(H,325,420)(H,326,419)(H,327,426)(H,328,427)(H,329,432)(H,330,438)(H,331,440)(H,332,439)(H,333,421)(H,334,422)(H,335,423)(H,336,424)(H,337,437)(H,338,449)(H,339,454)(H,340,456)(H,341,450)(H,342,455)(H,343,458)(H,344,411)(H,345,415)(H,346,428)(H,347,429)(H,348,441)(H,349,451)(H,350,433)(H,351,444)(H,352,459)(H,353,460)(H,354,463)(H,355,461)(H,356,430)(H,357,442)(H,358,443)(H,359,466)(H,360,465)(H,361,464)(H,362,431)(H,363,445)(H,364,467)(H,365,447)(H,366,453)(H,367,452)(H,368,412)(H,369,414)(H,370,413)(H,371,434)(H,372,435)(H,373,446)(H,374,448)(H,375,468)(H,399,400)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,470,471)(H4,310,311,314)/t141-,142-,143-,144-,145-,146-,147+,148+,149+,150+,151+,152+,153+,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-/m0/s1
InChIKey
HCXLBYNBTBNDQZ-KFHPIRAKSA-N
Chemical Structure
2D Structure
2D structure of Maxadilan protein, insect
CAS: 135374-80-0
CID: 121596043
Formula: C291H465N85O95S6
MW: 6867
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight6867
XLogP3-39.8
Hydrogen Bond Donor Count101
Hydrogen Bond Acceptor Count113
Rotatable Bond Count232
Exact Mass6865.2593106
Monoisotopic Mass6862.2492461
Topological Polar Surface Area3130 Ų
Heavy Atom Count477
Formal Charge0
Complexity17600
Isotope Atom Count0
Defined Atom Stereocenter Count68
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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