3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(1-oxo-2-phenoxyethyl)amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C29H32N4O7S MolecularWeight: 580.65198

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)COC4=CC=CC=C4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)COC4=CC=CC=C4

InChI

InChI=1S/C29H32N4O7S/c1-39-29(38)33-13-6-12-32(14-15-33)24-11-10-20(28(37)31-23(18-27(35)36)25-9-5-16-41-25)17-22(24)30-26(34)19-40-21-7-3-2-4-8-21/h2-5,7-11,16-17,23H,6,12-15,18-19H2,1H3,(H,30,34)(H,31,37)(H,35,36)