2-[7-[2-(2-azanylpyridin-4-yl)ethyl-methyl-carbamoyl]-3-oxidanylidene-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]ethanoic acid

Systemtic Name: 2-[7-[2-(2-azanylpyridin-4-yl)ethyl-methyl-carbamoyl]-3-oxidanylidene-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]ethanoic acid Openeye Name: 2-[7-[2-(2-amino-4-pyridyl)ethyl-methyl-carbamoyl]-3-oxo-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid CAS Name: 2-[7-[[2-(2-amino-4-pyridinyl)ethyl-methylamino]-oxomethyl]-3-oxo-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid IUPAC Name: 2-[7-[2-(2-aminopyridin-4-yl)ethyl-methylcarbamoyl]-3-oxo-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid Traditional Name: 2-[7-[2-(2-amino-4-pyridyl)ethyl-methyl-carbamoyl]-3-keto-2-phenethyl-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid Formula: C29H32N4O4 MolecularWeight: 500.58878

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC1=CC(=NC=C1)N)C(=O)C2=CC3=C(CN(C(=O)C(C3)CC(=O)O)CCC4=CC=CC=C4)C=C2

Isomeric SMILES

CN(CCC1=CC(=NC=C1)N)C(=O)C2=CC3=C(CN(C(=O)C(C3)CC(=O)O)CCC4=CC=CC=C4)C=C2

InChI

InChI=1S/C29H32N4O4/c1-32(13-10-21-9-12-31-26(30)15-21)28(36)22-7-8-23-19-33(14-11-20-5-3-2-4-6-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-9,12,15-16,25H,10-11,13-14,17-19H2,1H3,(H2,30,31)(H,34,35)