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CART (55-102) (human)

CAT: 0121-4030508.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0121-4030508.0500Size:0.5 mg
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CAS Number
214050-22-3
Specifications
H-4444.0500
Sequence
H-Val-Pro-Ile-Tyr-Glu-Lys-Lys-Tyr-Gly-Gln-Val-Pro-Met-Cys-Asp-Ala-Gly-Glu-Gln-Cys-Ala-Val-Arg-Lys-Gly-Ala-Arg-Ile-Gly-Lys-Leu-Cys-Asp-Cys-Pro-Arg-Gly-Thr-Ser-Cys-Asn-Ser-Phe-Leu-Leu-Lys-Cys-Leu-OH
Molecular Formula
C₂₂₅H₃₆₅N₆₅O₆₅S₇
Molecular Weight
5245.23
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

CART (55-102) (human)
CAS Number214050-22-3
PubChem CID90488835
IUPAC Name2-[[91-[[2-[[1-[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-24,44,62-tris(4-aminobutyl)-9-(2-amino-2-oxoethyl)-76-(3-amino-3-oxopropyl)-15-benzyl-50-butan-2-yl-4a,53,65-tris(3-carbamimidamidopropyl)-79-(2-carboxyethyl)-35,88-bis(carboxymethyl)-10a-(1-hydroxyethyl)-12,13a-bis(hydroxymethyl)-56,71,85-trimethyl-18,21,41-tris(2-methylpropyl)-2a,5a,7,8a,10,11a,13,14a,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64,67,70,73,75,78,81,84,87,90,96-tritriacontaoxo-68-propan-2-yl-3,4,29,30,93,94-hexathia-3a,6a,8,9a,11,12a,14,15a,17,20,23,26,33,36,39,42,45,48,51,54,57,60,63,66,69,72,74,77,80,83,86,89,97-tritriacontazatetracyclo[36.35.22.206,32.097,101]pentadecahectane-27-carbonyl]amino]-4-methylpentanoic acid
Molecular FormulaC225H365N65O65S7
Molecular Weight5245
XLogP-21.7
Topological Polar Surface Area2280
Hydrogen Bond Donor Count72
Hydrogen Bond Acceptor Count81
Rotatable Bond Count107
Heavy Atom Count362
Formal Charge0
Complexity12800
SMILES
CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N4CCCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3)CO)C(C)O)CCCNC(=N)N)NC(=O)C(NC2=O)CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)CCCCN)CC(C)C)CC(C)C)CC5=CC=CC=C5)CO)CC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)CCCNC(=N)N)C(C)C)C)CCC(=O)N)CCC(=O)O)C)CC(=O)O)NC(=O)C(CCSC)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)CC)NC(=O)C9CCCN9C(=O)C(C(C)C)N)CC(C)C)CCCCN
InChI
InChI=1S/C225H365N65O65S7/c1-24-117(17)177-215(347)248-100-168(302)252-130(48-30-35-76-227)186(318)265-143(89-112(7)8)200(332)280-155-106-359-358-105-154(279-194(326)140(74-86-356-23)263-213(345)160-56-44-85-290(160)221(353)176(116(15)16)285-196(328)136(66-70-162(231)296)253-167(301)99-247-185(317)144(92-124-58-62-126(294)63-59-124)268-189(321)132(50-32-37-78-229)257-187(319)131(49-31-36-77-228)258-192(324)139(69-73-171(306)307)261-201(333)146(93-125-60-64-127(295)65-61-125)273-217(349)178(118(18)25-2)287-214(346)161-57-43-84-289(161)220(352)174(234)114(11)12)209(341)271-148(95-172(308)309)197(329)250-119(19)180(312)244-98-166(300)254-137(68-72-170(304)305)191(323)260-138(67-71-163(232)297)193(325)277-153(207(339)251-121(21)182(314)284-175(115(13)14)216(348)264-134(53-40-81-242-224(237)238)188(320)256-128(47-29-34-75-226)183(315)245-97-165(299)249-120(20)181(313)255-135(195(327)286-177)54-41-82-243-225(239)240)104-357-360-107-156-208(340)270-147(94-164(233)298)203(335)275-151(102-291)205(337)269-145(91-123-45-27-26-28-46-123)202(334)267-142(88-111(5)6)199(331)266-141(87-110(3)4)198(330)259-133(51-33-38-79-230)190(322)278-157(211(343)274-150(222(354)355)90-113(9)10)108-361-362-109-158(282-204(336)149(96-173(310)311)272-210(155)342)219(351)288-83-42-55-159(288)212(344)262-129(52-39-80-241-223(235)236)184(316)246-101-169(303)283-179(122(22)293)218(350)276-152(103-292)206(338)281-156/h26-28,45-46,58-65,110-122,128-161,174-179,291-295H,24-25,29-44,47-57,66-109,226-230,234H2,1-23H3,(H2,231,296)(H2,232,297)(H2,233,298)(H,244,312)(H,245,315)(H,246,316)(H,247,317)(H,248,347)(H,249,299)(H,250,329)(H,251,339)(H,252,302)(H,253,301)(H,254,300)(H,255,313)(H,256,320)(H,257,319)(H,258,324)(H,259,330)(H,260,323)(H,261,333)(H,262,344)(H,263,345)(H,264,348)(H,265,318)(H,266,331)(H,267,334)(H,268,321)(H,269,337)(H,270,340)(H,271,341)(H,272,342)(H,273,349)(H,274,343)(H,275,335)(H,276,350)(H,277,325)(H,278,322)(H,279,326)(H,280,332)(H,281,338)(H,282,336)(H,283,303)(H,284,314)(H,285,328)(H,286,327)(H,287,346)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,354,355)(H4,235,236,241)(H4,237,238,242)(H4,239,240,243)
InChIKey
UFCZAYAPDLTVKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CART (55-102) (human)
CAS: 214050-22-3
CID: 90488835
Formula: C225H365N65O65S7
MW: 5245
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight5245
XLogP3-21.7
Hydrogen Bond Donor Count72
Hydrogen Bond Acceptor Count81
Rotatable Bond Count107
Exact Mass5243.5366051
Monoisotopic Mass5241.5298954
Topological Polar Surface Area2280 Ų
Heavy Atom Count362
Formal Charge0
Complexity12800
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count46
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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