(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butyric acid Formula: C47H71N9O12S MolecularWeight: 986.18474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C47H71N9O12S/c1-25(2)20-32(41(61)50-31(14-10-11-19-48)40(60)55-36(24-69)47(67)68)51-42(62)33(21-28-12-8-7-9-13-28)52-44(64)35(23-37(58)59)53-43(63)34(22-29-15-17-30(57)18-16-29)54-46(66)39(27(5)6)56-45(65)38(49)26(3)4/h7-9,12-13,15-18,25-27,31-36,38-39,57,69H,10-11,14,19-24,48-49H2,1-6H3,(H,50,61)(H,51,62)(H,52,64)(H,53,63)(H,54,66)(H,55,60)(H,56,65)(H,58,59)(H,67,68)/t31-,32-,33-,34-,35-,36-,38-,39-/m0/s1