Rrwcyrkcydapgycyrkcr-nh2

Structural Information

Molecular Formula

C₁₀₅H₁₅₆N₃₈O₂₂S₄

SMILES

C1[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)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)N[C@H](C(=O)N2)CCCCN)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)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)CC7=CC=C(C=C7)O)N)CC8=CC=C(C=C8)O

InChI

InChI=1S/C105H156N38O22S4/c106-37-5-3-15-68-89(154)139-78(96(161)129-67(84(110)149)17-8-40-122-102(113)114)51-166-169-54-81(142-94(159)77(48-59-49-126-66-14-2-1-12-64(59)66)138-88(153)70(18-9-41-123-103(115)116)130-85(150)65(108)13-7-39-121-101(111)112)99(164)136-75(46-57-25-33-62(146)34-26-57)93(158)134-72(20-11-43-125-105(119)120)87(152)132-69(16-4-6-38-107)90(155)140-79-52-167-168-53-80(98(163)135-74(45-56-23-31-61(145)32-24-56)92(157)133-71(86(151)131-68)19-10-42-124-104(117)118)141-91(156)73(44-55-21-29-60(144)30-22-55)128-82(148)50-127-100(165)83(109)143-95(160)76(137-97(79)162)47-58-27-35-63(147)36-28-58/h1-2,12,14,21-36,49,65,67-81,83,126,144-147H,3-11,13,15-20,37-48,50-54,106-109H2,(H2,110,149)(H,127,165)(H,128,148)(H,129,161)(H,130,150)(H,131,151)(H,132,152)(H,133,157)(H,134,158)(H,135,163)(H,136,164)(H,137,162)(H,138,153)(H,139,154)(H,140,155)(H,141,156)(H,142,159)(H,143,160)(H4,111,112,121)(H4,113,114,122)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)/t65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83+/m0/s1

InChIKey

WCSREBGQWBGDNG-KWWWHFTJSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39R,42S)-39-amino-4,21-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]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-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 16186461