ethyl 2-(2-azanyl-5-oxidanylidene-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butanoate

Systemtic Name: ethyl 2-(2-azanyl-5-oxidanylidene-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butanoate Openeye Name: ethyl 2-(2-amino-5-oxo-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butanoate CAS Name: 2-(2-amino-5-oxo-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butanoic acid ethyl ester IUPAC Name: ethyl 2-(2-amino-5-oxo-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butanoate Traditional Name: 2-(2-amino-5-keto-3-phenyl-1,4-thiazepan-2-yl)-4-(1H-imidazol-2-yl)butyric acid ethyl ester Formula: C20H26N4O3S MolecularWeight: 402.51044

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=NC=CN1)C2(C(NC(=O)CCS2)C3=CC=CC=C3)N

Isomeric SMILES

CCOC(=O)C(CCC1=NC=CN1)C2(C(NC(=O)CCS2)C3=CC=CC=C3)N

InChI

InChI=1S/C20H26N4O3S/c1-2-27-19(26)15(8-9-16-22-11-12-23-16)20(21)18(14-6-4-3-5-7-14)24-17(25)10-13-28-20/h3-7,11-12,15,18H,2,8-10,13,21H2,1H3,(H,22,23)(H,24,25)