[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate CAS Name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Traditional Name: 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=CC2=C(C=C1)SCCC(=O)N2

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC2=C(C=C1)SCCC(=O)N2

InChI

InChI=1S/C18H21N3O4S/c1-11(2)18(3,10-19)21-16(23)9-25-17(24)12-4-5-14-13(8-12)20-15(22)6-7-26-14/h4-5,8,11H,6-7,9H2,1-3H3,(H,20,22)(H,21,23)/t18-/m0/s1