Chembl412074

Structural Information

Molecular Formula

C₁₁₆H₁₈₉N₂₇O₃₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C116H189N27O31/c1-18-63(14)94(142-110(167)82(53-60(8)9)134-103(160)76(39-43-86(121)145)128-102(159)79(42-47-91(152)153)132-114(171)95(64(15)19-2)143-115(172)96(65(16)20-3)141-105(162)77(40-44-87(122)146)130-108(165)84(56-88(123)147)137-112(169)93(62(12)13)140-109(166)81(52-59(6)7)133-98(155)71(120)38-45-89(148)149)113(170)131-74(32-24-27-49-118)100(157)126-73(31-23-26-48-117)99(156)129-78(41-46-90(150)151)101(158)127-75(33-25-28-50-119)104(161)139-92(61(10)11)111(168)136-83(54-67-34-36-69(144)37-35-67)107(164)135-80(51-58(4)5)106(163)125-66(17)97(154)138-85(116(173)174)55-68-57-124-72-30-22-21-29-70(68)72/h21-22,29-30,34-37,57-66,71,73-85,92-96,124,144H,18-20,23-28,31-33,38-56,117-120H2,1-17H3,(H2,121,145)(H2,122,146)(H2,123,147)(H,125,163)(H,126,157)(H,127,158)(H,128,159)(H,129,156)(H,130,165)(H,131,170)(H,132,171)(H,133,155)(H,134,160)(H,135,164)(H,136,168)(H,137,169)(H,138,154)(H,139,161)(H,140,166)(H,141,162)(H,142,167)(H,143,172)(H,148,149)(H,150,151)(H,152,153)(H,173,174)/t63-,64-,65-,66-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,92-,93-,94-,95-,96-/m0/s1

InChIKey

LYZJISOAUOSUHZ-WMTNGVDNSA-N

Compound name

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16133663