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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(1-oxo-2-phenylethyl)amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C30H33N5O6 MolecularWeight: 559.61292

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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=CN=CC=C3)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=CN=CC=C3)NC(=O)CC4=CC=CC=C4

InChI

InChI=1S/C30H33N5O6/c1-41-30(40)35-14-6-13-34(15-16-35)26-11-10-22(18-25(26)32-27(36)17-21-7-3-2-4-8-21)29(39)33-24(19-28(37)38)23-9-5-12-31-20-23/h2-5,7-12,18,20,24H,6,13-17,19H2,1H3,(H,32,36)(H,33,39)(H,37,38)