methyl (2S)-2-[[(2S)-2-[[3-ethanoylsulfanyl-2-(phenylmethyl)butanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoate

Systemtic Name: methyl (2S)-2-[[(2S)-2-[[3-ethanoylsulfanyl-2-(phenylmethyl)butanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoate Openeye Name: methyl (2S)-2-[[(2S)-2-[(3-acetylsulfanyl-2-benzyl-butanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoate CAS Name: (2S)-2-[[(2S)-2-[[3-(acetylthio)-1-oxo-2-(phenylmethyl)butyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-2-[(3-acetylsulfanyl-2-benzylbutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoate Traditional Name: (2S)-2-[[(2S)-2-[[3-(acetylthio)-2-benzyl-butanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester Formula: C29H38N2O6S MolecularWeight: 542.68682

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)C(CC2=CC=CC=C2)C(C)SC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)C(CC2=CC=CC=C2)C(C)SC(=O)C

InChI

InChI=1S/C29H38N2O6S/c1-5-6-12-25(28(35)31-26(29(36)37-4)18-22-13-15-23(33)16-14-22)30-27(34)24(19(2)38-20(3)32)17-21-10-8-7-9-11-21/h7-11,13-16,19,24-26,33H,5-6,12,17-18H2,1-4H3,(H,30,34)(H,31,35)/t19?,24?,25-,26-/m0/s1