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

Systemtic Name: 2-[6-[(1-butoxy-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-butoxycarbonyl-3-phenyl-propyl)amino]-5-oxo-1,4-thiazepan-4-yl]acetic acid CAS Name: 2-[6-[(1-butoxy-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-butoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-1,4-thiazepan-4-yl]acetic acid Traditional Name: 2-[3-benzyl-6-[(1-butoxycarbonyl-3-phenyl-propyl)amino]-5-keto-1,4-thiazepan-4-yl]acetic acid Formula: C28H36N2O5S MolecularWeight: 512.66084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H36N2O5S/c1-2-3-16-35-28(34)24(15-14-21-10-6-4-7-11-21)29-25-20-36-19-23(17-22-12-8-5-9-13-22)30(27(25)33)18-26(31)32/h4-13,23-25,29H,2-3,14-20H2,1H3,(H,31,32)