2-[6-[(1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl)amino]-3-(1H-imidazol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-4-yl]ethanoic acid

Systemtic Name: 2-[6-[(1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl)amino]-3-(1H-imidazol-2-ylmethyl)-5-oxidanylidene-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[6-[(1-ethoxycarbonyl-3-phenyl-propyl)amino]-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-(1H-imidazol-2-ylmethyl)-5-oxo-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[6-[(1-carbethoxy-3-phenyl-propyl)amino]-3-(1H-imidazol-2-ylmethyl)-5-keto-1,4-thiazepan-4-yl]acetic acid Formula: C23H30N4O5S MolecularWeight: 474.5731

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSCC(N(C2=O)CC(=O)O)CC3=NC=CN3

Isomeric SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSCC(N(C2=O)CC(=O)O)CC3=NC=CN3

InChI

InChI=1S/C23H30N4O5S/c1-2-32-23(31)18(9-8-16-6-4-3-5-7-16)26-19-15-33-14-17(12-20-24-10-11-25-20)27(22(19)30)13-21(28)29/h3-7,10-11,17-19,26H,2,8-9,12-15H2,1H3,(H,24,25)(H,28,29)