[(3-phenyl-2-sulfanyl-propanoyl)amino] 3-(4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate

Systemtic Name: [(3-phenyl-2-sulfanyl-propanoyl)amino] 3-(4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate Openeye Name: [(3-phenyl-2-sulfanyl-propanoyl)amino] 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate CAS Name: 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid [(2-mercapto-1-oxo-3-phenylpropyl)amino] ester IUPAC Name: [(3-phenyl-2-sulfanylpropanoyl)amino] 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate Traditional Name: 3-(4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl)propionic acid [(2-mercapto-3-phenyl-propanoyl)amino] ester Formula: C21H22N2O4S2 MolecularWeight: 430.54038

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC2=CC=CC=C2N(C1=O)CCC(=O)ONC(=O)C(CC3=CC=CC=C3)S

Isomeric SMILES

C1CSC2=CC=CC=C2N(C1=O)CCC(=O)ONC(=O)C(CC3=CC=CC=C3)S

InChI

InChI=1S/C21H22N2O4S2/c24-19-11-13-29-18-9-5-4-8-16(18)23(19)12-10-20(25)27-22-21(26)17(28)14-15-6-2-1-3-7-15/h1-9,17,28H,10-14H2,(H,22,26)