Chembl2107743

Structural Information

Molecular Formula

C₁₁₂H₁₅₁N₂₇O₂₇

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN

InChI

InChI=1S/C112H151N27O27/c1-6-60(4)95(108(163)124-59-94(150)151)136-105(160)85(52-66-56-121-75-25-14-11-22-71(66)75)134-101(156)79(40-43-93(148)149)129-100(155)78(39-42-92(146)147)126-90(144)57-122-97(152)76(26-15-16-44-113)125-91(145)58-123-107(162)86-28-18-46-138(86)111(166)87-29-19-47-139(87)110(165)80(38-41-88(115)142)131-99(154)77(27-17-45-118-112(116)117)130-109(164)96(61(5)7-2)137-106(161)84(51-65-55-120-74-24-13-10-21-70(65)74)133-98(153)72(8-3)128-104(159)83(50-64-54-119-73-23-12-9-20-69(64)73)135-103(158)82(49-63-32-36-68(141)37-33-63)132-102(157)81(127-89(143)53-114)48-62-30-34-67(140)35-31-62/h9-14,20-25,30-37,54-56,60-61,72,76-87,95-96,119-121,140-141H,6-8,15-19,26-29,38-53,57-59,113-114H2,1-5H3,(H2,115,142)(H,122,152)(H,123,162)(H,124,163)(H,125,145)(H,126,144)(H,127,143)(H,128,159)(H,129,155)(H,130,164)(H,131,154)(H,132,157)(H,133,153)(H,134,156)(H,135,158)(H,136,160)(H,137,161)(H,146,147)(H,148,149)(H,150,151)(H4,116,117,118)/t60-,61-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-/m0/s1

InChIKey

ZKGHZWHJOPXFIK-KMICFFLZSA-N

Compound name

(4S)-4-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 70693555