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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(1-oxo-2-phenylethyl)amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C29H32N4O6S MolecularWeight: 564.65258

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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)CC4=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)CC4=CC=CC=C4

InChI

InChI=1S/C29H32N4O6S/c1-39-29(38)33-13-6-12-32(14-15-33)24-11-10-21(18-22(24)30-26(34)17-20-7-3-2-4-8-20)28(37)31-23(19-27(35)36)25-9-5-16-40-25/h2-5,7-11,16,18,23H,6,12-15,17,19H2,1H3,(H,30,34)(H,31,37)(H,35,36)