(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-azanyl-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]hexanoyl]amino]piperidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

Systemtic Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-azanyl-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]hexanoyl]amino]piperidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Openeye Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid CAS Name: (3S)-3-[[(3S)-3-[[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[[(1R,2R)-2-aminocyclohexyl]-oxomethyl]amino]-4-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-piperidinyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]hexanedioic acid IUPAC Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxybutanoyl]amino]hexanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid Traditional Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3S)-6-amino-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]hexanoyl]amino]nipecotoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]adipic acid Formula: C41H63N9O10 MolecularWeight: 841.99322

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)NC(CC(=O)NC(CCCN)CC(=O)NC2CCNCC2C(=O)NC(CC3=CNC4=CC=CC=C43)CC(=O)NC(CCC(=O)O)CC(=O)O)CO)N

Isomeric SMILES

C1CC[C@H]([C@@H](C1)C(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]2CCNC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CO)N

InChI

InChI=1S/C41H63N9O10/c42-14-5-6-25(46-36(53)19-28(23-51)49-40(59)30-8-1-3-9-32(30)43)17-37(54)50-34-13-15-44-22-31(34)41(60)48-27(16-24-21-45-33-10-4-2-7-29(24)33)18-35(52)47-26(20-39(57)58)11-12-38(55)56/h2,4,7,10,21,25-28,30-32,34,44-45,51H,1,3,5-6,8-9,11-20,22-23,42-43H2,(H,46,53)(H,47,52)(H,48,60)(H,49,59)(H,50,54)(H,55,56)(H,57,58)/t25-,26-,27-,28+,30+,31+,32+,34+/m0/s1