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Super-TDU

CAT: 0926-ZNC44171-04Size: 50 mgDry Ice: NoHazardous: No
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1599441-71-0
Smiles
CCC (C) C (C (=O) NCC (=O) NCC (=O) NC (CO) C (=O) NCC (=O) NC (CC (=O) N) C (=O) N1CCCC1C (=O) NC (CCCCN) C (=O) NC (C (C) O) C (=O) NC (C) C (=O) NC (CC (=O) N) C (=O) NC (C (C) C) C (=O) N2CCCC2C (=O) C (=O) C (CCC (=O) N) NNC (C (C) O) C (=O) NC (C (C) C) C (=O) N3CCCC3C (=O) NC (CCSC) C (=O) NC (CCCNC (=N) N) C (=O) NC (CC (C) C) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCCCN) C (=O) NC (CC (C) C) C (=O) N4CCCC4C (=O) NC (CC (=O) O) C (=O) NC (CO) C (=O) NC (CC5=CC=CC=C5) C (=O) NC (CC6=CC=CC=C6) C (=O) NC (CCCCN) C (=O) N7CCCC7C (=O) N8CCCC8C (=O) NC (CCC (=O) O) C (=O) N) NC (=O) C (CCC (=O) N) NC (=O) C (CC (C) C) NC (=O) C (CC9=CNC1=CC=CC=C19) NC (=O) C (C (C) O) NC (=O) C (CC (=O) O) NC (=O) CNC (=O) C (CC (C) C) NC (=O) C (CO) NC (=O) C (CCCCN) NC (=O) C (C) NC (=O) C (CC1=CC=CC=C1) NC (=O) C (CC1=CN=CN1) NC (=O) C (CC (=O) O) NC (=O) C (CC (=O) O) NC (=O) C (C (C) C) NNC (CO) C=O
Molecular Formula
C237H370N66O69S
Molecular Weight
5,280 g/mol
Controlled
No

Chemical Information

Super-TDU
CAS Number1599441-71-0
PubChem CID155886330
IUPAC Name5-amino-4-[[1-[1-[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[2-[6-amino-1-[1-[2-[[4-amino-2-[2-[[2-[[6-amino-2-[[1-[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[2-[2-(1-hydroxy-3-oxopropan-2-yl)hydrazinyl]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,2,6-trioxohexan-3-yl]hydrazinyl]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC237H370N66O69S
Molecular Weight5280
XLogP-25.5
Topological Polar Surface Area2170
Hydrogen Bond Donor Count71
Hydrogen Bond Acceptor Count81
Rotatable Bond Count173
Heavy Atom Count373
Formal Charge0
Complexity13400
SMILES
CCC(C)C(C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)C(=O)C(CCC(=O)N)NNC(C(C)O)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N4CCCC4C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCCN)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NNC(CO)C=O
InChI
InChI=1S/C237H370N66O69S/c1-23-125(16)189(291-206(343)146(72-75-174(243)313)270-209(346)151(93-120(6)7)277-212(349)155(98-134-106-254-138-58-34-33-57-137(134)138)284-228(365)191(129(20)310)293-218(355)158(102-182(322)323)262-179(318)110-256-198(335)149(91-118(2)3)275-219(356)165(115-307)287-203(340)141(59-35-39-78-238)266-196(333)126(17)260-207(344)152(95-131-51-27-24-28-52-131)278-213(350)156(99-135-107-251-117-259-135)281-214(351)159(103-183(324)325)282-215(352)161(105-185(328)329)285-226(363)186(122(10)11)296-294-136(112-304)113-305)225(362)258-108-177(316)255-109-178(317)264-164(114-306)199(336)257-111-180(319)263-163(101-176(245)315)232(369)300-86-46-66-168(300)222(359)271-143(61-37-41-80-240)205(342)292-190(128(19)309)227(364)261-127(18)197(334)274-157(100-175(244)314)217(354)289-187(123(12)13)234(371)298-84-45-65-167(298)194(331)193(330)139(71-74-173(242)312)295-297-192(130(21)311)229(366)290-188(124(14)15)235(372)302-88-49-69-171(302)223(360)272-147(77-90-373-22)204(341)268-145(64-44-83-253-237(249)250)201(338)276-150(92-119(4)5)208(345)269-144(63-43-82-252-236(247)248)200(337)267-142(60-36-40-79-239)202(339)286-162(94-121(8)9)231(368)299-85-47-67-169(299)224(361)283-160(104-184(326)327)216(353)288-166(116-308)220(357)280-154(97-133-55-31-26-32-56-133)211(348)279-153(96-132-53-29-25-30-54-132)210(347)273-148(62-38-42-81-241)230(367)303-89-50-70-172(303)233(370)301-87-48-68-170(301)221(358)265-140(195(246)332)73-76-181(320)321/h24-34,51-58,106-107,112,117-130,136,139-172,186-192,254,294-297,305-311H,23,35-50,59-105,108-111,113-116,238-241H2,1-22H3,(H2,242,312)(H2,243,313)(H2,244,314)(H2,245,315)(H2,246,332)(H,251,259)(H,255,316)(H,256,335)(H,257,336)(H,258,362)(H,260,344)(H,261,364)(H,262,318)(H,263,319)(H,264,317)(H,265,358)(H,266,333)(H,267,337)(H,268,341)(H,269,345)(H,270,346)(H,271,359)(H,272,360)(H,273,347)(H,274,334)(H,275,356)(H,276,338)(H,277,349)(H,278,350)(H,279,348)(H,280,357)(H,281,351)(H,282,352)(H,283,361)(H,284,365)(H,285,363)(H,286,339)(H,287,340)(H,288,353)(H,289,354)(H,290,366)(H,291,343)(H,292,342)(H,293,355)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H4,247,248,252)(H4,249,250,253)
InChIKey
VNAMPXYTTUOEFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Super-TDU
CAS: 1599441-71-0
CID: 155886330
Formula: C237H370N66O69S
MW: 5280
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight5280
XLogP3-25.5
Hydrogen Bond Donor Count71
Hydrogen Bond Acceptor Count81
Rotatable Bond Count173
Exact Mass5278.7260357
Monoisotopic Mass5276.7193260
Topological Polar Surface Area2170 Ų
Heavy Atom Count373
Formal Charge0
Complexity13400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count48
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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