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

Systemtic Name: 2-[6-[(1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl)amino]-5-oxidanylidene-3-(phenylmethyl)-1,4-thiazepan-4-yl]ethanoic acid Openeye Name: 2-[3-benzyl-6-[(1-ethoxycarbonyl-3-phenyl-propyl)amino]-5-oxo-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-(phenylmethyl)-1,4-thiazepan-4-yl]acetic acid IUPAC Name: 2-[3-benzyl-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[3-benzyl-6-[(1-carbethoxy-3-phenyl-propyl)amino]-5-keto-1,4-thiazepan-4-yl]acetic acid Formula: C26H32N2O5S MolecularWeight: 484.60768

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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=CC=CC=C3

Isomeric SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSCC(N(C2=O)CC(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C26H32N2O5S/c1-2-33-26(32)22(14-13-19-9-5-3-6-10-19)27-23-18-34-17-21(15-20-11-7-4-8-12-20)28(25(23)31)16-24(29)30/h3-12,21-23,27H,2,13-18H2,1H3,(H,29,30)