2-[6-azanyl-6-isoquinolin-1-ylcarbonyl-7-oxidanylidene-3-[[(phenylmethyl)amino]methyl]-2,5-dihydroazepin-1-yl]ethanoic acid

Systemtic Name: 2-[6-azanyl-6-isoquinolin-1-ylcarbonyl-7-oxidanylidene-3-[[(phenylmethyl)amino]methyl]-2,5-dihydroazepin-1-yl]ethanoic acid Openeye Name: 2-[6-amino-3-[(benzylamino)methyl]-6-(isoquinoline-1-carbonyl)-7-oxo-2,5-dihydroazepin-1-yl]acetic acid CAS Name: 2-[6-amino-6-[1-isoquinolinyl(oxo)methyl]-7-oxo-3-[[(phenylmethyl)amino]methyl]-2,5-dihydroazepin-1-yl]acetic acid IUPAC Name: 2-[6-amino-3-[(benzylamino)methyl]-6-(isoquinoline-1-carbonyl)-7-oxo-2,5-dihydroazepin-1-yl]acetic acid Traditional Name: 2-[6-amino-3-[(benzylamino)methyl]-6-(isoquinoline-1-carbonyl)-7-keto-2,5-dihydroazepin-1-yl]acetic acid Formula: C26H26N4O4 MolecularWeight: 458.50904

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(CN(C(=O)C1(C(=O)C2=NC=CC3=CC=CC=C32)N)CC(=O)O)CNCC4=CC=CC=C4

Isomeric SMILES

C1C=C(CN(C(=O)C1(C(=O)C2=NC=CC3=CC=CC=C32)N)CC(=O)O)CNCC4=CC=CC=C4

InChI

InChI=1S/C26H26N4O4/c27-26(24(33)23-21-9-5-4-8-20(21)11-13-29-23)12-10-19(16-30(25(26)34)17-22(31)32)15-28-14-18-6-2-1-3-7-18/h1-11,13,28H,12,14-17,27H2,(H,31,32)