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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)phenyl]carbonylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[[3-[[anilino(oxo)methyl]amino]-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)benzoyl]amino]-3-(p-tolyl)propionic acid Formula: C31H35N5O6 MolecularWeight: 573.6395

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C(=O)OC)NC(=O)NC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C(=O)OC)NC(=O)NC4=CC=CC=C4

InChI

InChI=1S/C31H35N5O6/c1-21-9-11-22(12-10-21)25(20-28(37)38)33-29(39)23-13-14-27(35-15-6-16-36(18-17-35)31(41)42-2)26(19-23)34-30(40)32-24-7-4-3-5-8-24/h3-5,7-14,19,25H,6,15-18,20H2,1-2H3,(H,33,39)(H,37,38)(H2,32,34,40)