3-[[3-azanyl-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-(4-methylphenyl)propanoic acid

Systemtic Name: 3-[[3-azanyl-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: 3-[[3-amino-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(p-tolyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: 3-[[3-amino-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid Traditional Name: 3-[[3-amino-4-(4-nicotinoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(p-tolyl)propionic acid Formula: C28H31N5O4 MolecularWeight: 501.57684

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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)C4=CN=CC=C4)N

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCCN(CC3)C(=O)C4=CN=CC=C4)N

InChI

InChI=1S/C28H31N5O4/c1-19-5-7-20(8-6-19)24(17-26(34)35)31-27(36)21-9-10-25(23(29)16-21)32-12-3-13-33(15-14-32)28(37)22-4-2-11-30-18-22/h2,4-11,16,18,24H,3,12-15,17,29H2,1H3,(H,31,36)(H,34,35)