methyl (2S)-4-methylsulfanyl-2-[[[(2R)-1-oxidanylidene-1-piperidin-4-yl-3-sulfanyl-propan-2-yl]amino]-(phenylcarbonyl)amino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[[(2R)-1-oxidanylidene-1-piperidin-4-yl-3-sulfanyl-propan-2-yl]amino]-(phenylcarbonyl)amino]butanoate Openeye Name: methyl (2S)-2-[benzoyl-[[(1R)-2-oxo-2-(4-piperidyl)-1-(sulfanylmethyl)ethyl]amino]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[benzoyl-[[(2R)-3-mercapto-1-oxo-1-(4-piperidinyl)propan-2-yl]amino]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[benzoyl-[[(2R)-1-oxo-1-piperidin-4-yl-3-sulfanylpropan-2-yl]amino]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[benzoyl-[[(1R)-2-keto-1-(mercaptomethyl)-2-(4-piperidyl)ethyl]amino]amino]-4-(methylthio)butyric acid methyl ester Formula: C21H31N3O4S2 MolecularWeight: 453.61854

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)N(C(=O)C1=CC=CC=C1)NC(CS)C(=O)C2CCNCC2

Isomeric SMILES

COC(=O)[C@H](CCSC)N(C(=O)C1=CC=CC=C1)N[C@@H](CS)C(=O)C2CCNCC2

InChI

InChI=1S/C21H31N3O4S2/c1-28-21(27)18(10-13-30-2)24(20(26)16-6-4-3-5-7-16)23-17(14-29)19(25)15-8-11-22-12-9-15/h3-7,15,17-18,22-23,29H,8-14H2,1-2H3/t17-,18-/m0/s1