Acetyl-rrwcyrkcykgycyrkcr-conh2

Structural Information

Molecular Formula

C₁₁₁H₁₆₆N₃₈O₂₃S₄

SMILES

CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)CC5=CC=C(C=C5)O)CCCCN)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCCN)CC8=CC=C(C=C8)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C111H166N38O23S4/c1-60(150)133-74(21-11-45-127-108(118)119)92(158)139-79(24-14-48-130-111(124)125)95(161)145-84(53-65-54-131-71-16-3-2-15-70(65)71)102(168)149-88-59-176-173-56-85(103(169)135-72(90(115)156)20-10-44-126-107(116)117)146-96(162)75(18-5-8-42-113)137-93(159)77(22-12-46-128-109(120)121)140-100(166)82(51-63-29-37-68(153)38-30-63)143-105(171)87-58-175-174-57-86(147-97(163)76(19-6-9-43-114)138-94(160)78(23-13-47-129-110(122)123)141-101(167)83(144-106(88)172)52-64-31-39-69(154)40-32-64)104(170)142-81(50-62-27-35-67(152)36-28-62)99(165)136-73(17-4-7-41-112)91(157)132-55-89(155)134-80(98(164)148-87)49-61-25-33-66(151)34-26-61/h2-3,15-16,25-40,54,72-88,131,151-154H,4-14,17-24,41-53,55-59,112-114H2,1H3,(H2,115,156)(H,132,157)(H,133,150)(H,134,155)(H,135,169)(H,136,165)(H,137,159)(H,138,160)(H,139,158)(H,140,166)(H,141,167)(H,142,170)(H,143,171)(H,144,172)(H,145,161)(H,146,162)(H,147,163)(H,148,164)(H,149,168)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)(H4,124,125,130)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1

InChIKey

YJZQTSCJVRTDKQ-OBQOEHBUSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4,21,39-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-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 16197319