Orb2277441

Structural Information

Molecular Formula

C₁₀₈H₁₆₁N₃₉O₂₀S₄

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=CC=C3)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)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CC8=CC=CC=C8

InChI

InChI=1S/C108H161N39O20S4/c1-58(2)85-102(167)146-83-57-171-170-55-81(144-93(158)75(47-59-19-5-3-6-20-59)132-84(150)53-131-88(153)70(28-15-43-126-105(116)117)135-94(159)77(141-101(83)166)49-61-32-36-64(148)37-33-61)99(164)140-78(50-62-34-38-65(149)39-35-62)96(161)137-73(30-17-45-128-107(120)121)89(154)136-71(26-11-12-40-109)91(156)143-80(98(163)133-69(86(111)151)27-14-42-125-104(114)115)54-168-169-56-82(100(165)139-76(48-60-21-7-4-8-22-60)95(160)138-74(92(157)147-85)31-18-46-129-108(122)123)145-97(162)79(51-63-52-130-68-25-10-9-23-66(63)68)142-90(155)72(29-16-44-127-106(118)119)134-87(152)67(110)24-13-41-124-103(112)113/h3-10,19-23,25,32-39,52,58,67,69-83,85,130,148-149H,11-18,24,26-31,40-51,53-57,109-110H2,1-2H3,(H2,111,151)(H,131,153)(H,132,150)(H,133,163)(H,134,152)(H,135,159)(H,136,154)(H,137,161)(H,138,160)(H,139,165)(H,140,164)(H,141,166)(H,142,155)(H,143,156)(H,144,158)(H,145,162)(H,146,167)(H,147,157)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)/t67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,85-/m0/s1

InChIKey

VUSKVIGHZDQIDY-MTHDQZMLSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21-(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]-10,33-dibenzyl-7,24,39-tris(3-carbamimidamidopropyl)-27,42-bis[(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 16130084