R-w-c-y-r-k-c-y-k-g-f-c-y-r-k-c-r-c-nh2

Structural Information

Molecular Formula

C₁₀₂H₁₄₉N₃₃O₂₁S₄

SMILES

CC(C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C102H149N33O21S4/c1-54(2)82-98(156)134-80-53-160-159-51-78(132-89(147)72(43-55-21-29-60(136)30-22-55)121-81(140)49-120-85(143)68(16-5-7-37-103)123-90(148)73(130-97(80)155)44-56-23-31-61(137)32-24-56)95(153)128-74(45-57-25-33-62(138)34-26-57)91(149)125-70(19-11-41-117-101(111)112)86(144)124-69(17-6-8-38-104)87(145)131-77(94(152)122-67(83(106)141)18-10-40-116-100(109)110)50-157-158-52-79(96(154)129-75(46-58-27-35-63(139)36-28-58)92(150)126-71(88(146)135-82)20-12-42-118-102(113)114)133-93(151)76(47-59-48-119-66-15-4-3-13-64(59)66)127-84(142)65(105)14-9-39-115-99(107)108/h3-4,13,15,21-36,48,54,65,67-80,82,119,136-139H,5-12,14,16-20,37-47,49-53,103-105H2,1-2H3,(H2,106,141)(H,120,143)(H,121,140)(H,122,152)(H,123,148)(H,124,144)(H,125,149)(H,126,150)(H,127,142)(H,128,153)(H,129,154)(H,130,155)(H,131,145)(H,132,147)(H,133,151)(H,134,156)(H,135,146)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-/m0/s1

InChIKey

IYOKXQXHEBPSRP-RFQKLUGHSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21,39-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7,24-bis(3-carbamimidamidopropyl)-10,27,33,42-tetrakis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Related CIDs

• CID 16130095