methyl (2S)-2-[(3S)-3-[[(2S)-2-ethanoylsulfanyl-3-phenyl-propanoyl]amino]-2-oxidanylidene-azepan-1-yl]propanoate

Systemtic Name: methyl (2S)-2-[(3S)-3-[[(2S)-2-ethanoylsulfanyl-3-phenyl-propanoyl]amino]-2-oxidanylidene-azepan-1-yl]propanoate Openeye Name: methyl (2S)-2-[(3S)-3-[[(2S)-2-acetylsulfanyl-3-phenyl-propanoyl]amino]-2-oxo-azepan-1-yl]propanoate CAS Name: (2S)-2-[(3S)-3-[[(2S)-2-(acetylthio)-1-oxo-3-phenylpropyl]amino]-2-oxo-1-azepanyl]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(3S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxoazepan-1-yl]propanoate Traditional Name: (2S)-2-[(3S)-3-[[(2S)-2-(acetylthio)-3-phenyl-propanoyl]amino]-2-keto-azepan-1-yl]propionic acid methyl ester Formula: C21H28N2O5S MolecularWeight: 420.52242

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)N1CCCCC(C1=O)NC(=O)C(CC2=CC=CC=C2)SC(=O)C

Isomeric SMILES

C[C@@H](C(=O)OC)N1CCCC[C@@H](C1=O)NC(=O)[C@H](CC2=CC=CC=C2)SC(=O)C

InChI

InChI=1S/C21H28N2O5S/c1-14(21(27)28-3)23-12-8-7-11-17(20(23)26)22-19(25)18(29-15(2)24)13-16-9-5-4-6-10-16/h4-6,9-10,14,17-18H,7-8,11-13H2,1-3H3,(H,22,25)/t14-,17-,18-/m0/s1