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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[anilino(oxo)methyl]amino]-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C29H32N6O6 MolecularWeight: 560.60098

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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)NC4=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)NC4=CC=CC=C4

InChI

InChI=1S/C29H32N6O6/c1-41-29(40)35-14-6-13-34(15-16-35)25-11-10-20(17-24(25)33-28(39)31-22-8-3-2-4-9-22)27(38)32-23(18-26(36)37)21-7-5-12-30-19-21/h2-5,7-12,17,19,23H,6,13-16,18H2,1H3,(H,32,38)(H,36,37)(H2,31,33,39)