(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-phenyl-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-phenyl-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-phenyl-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]-1-oxo-4-phenylbutyl]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-phenylbutanoyl]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-phenyl-butanoyl]amino]adipic acid Formula: C39H62N8O10 MolecularWeight: 802.95718

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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=CC=CC=C3)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=CC=CC=C3)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CO)N

InChI

InChI=1S/C39H62N8O10/c40-15-6-9-25(43-34(50)20-28(23-48)46-38(56)29-10-4-5-11-31(29)41)18-35(51)47-32-14-16-42-22-30(32)39(57)45-27(17-24-7-2-1-3-8-24)19-33(49)44-26(21-37(54)55)12-13-36(52)53/h1-3,7-8,25-32,42,48H,4-6,9-23,40-41H2,(H,43,50)(H,44,49)(H,45,57)(H,46,56)(H,47,51)(H,52,53)(H,54,55)/t25-,26-,27-,28+,29+,30+,31+,32+/m0/s1