(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]piperidin-3-yl]carbonylamino]-4-phenyl-butanoyl]amino]hexanedioic acid

Systemtic Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-azanylcyclohexyl]carbonylamino]-4-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]piperidin-3-yl]carbonylamino]-4-phenyl-butanoyl]amino]hexanedioic acid Openeye Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]piperidine-3-carbonyl]amino]-4-phenyl-butanoyl]amino]hexanedioic acid CAS Name: (3S)-3-[[(3S)-3-[[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[[(1R,2R)-2-aminocyclohexyl]-oxomethyl]amino]-4-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-piperidinyl]-oxomethyl]amino]-1-oxo-4-phenylbutyl]amino]hexanedioic acid IUPAC Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]hexanedioic acid Traditional Name: (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3R)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]nipecotoyl]amino]-4-phenyl-butanoyl]amino]adipic acid Formula: C39H61N7O10 MolecularWeight: 787.94254

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CC(=O)NC1CCNCC1C(=O)NC(CC2=CC=CC=C2)CC(=O)NC(CCC(=O)O)CC(=O)O)NC(=O)CC(CO)NC(=O)C3CCCCC3N

Isomeric SMILES

CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)C[C@H](CO)NC(=O)[C@@H]3CCCC[C@H]3N

InChI

InChI=1S/C39H61N7O10/c1-23(2)32(46-34(49)18-27(22-47)44-38(55)28-10-6-7-11-30(28)40)20-35(50)45-31-14-15-41-21-29(31)39(56)43-26(16-24-8-4-3-5-9-24)17-33(48)42-25(19-37(53)54)12-13-36(51)52/h3-5,8-9,23,25-32,41,47H,6-7,10-22,40H2,1-2H3,(H,42,48)(H,43,56)(H,44,55)(H,45,50)(H,46,49)(H,51,52)(H,53,54)/t25-,26-,27+,28+,29+,30+,31+,32+/m0/s1