2-[3-(benzamidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid

Systemtic Name: 2-[3-(benzamidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[3-(benzamidomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[3-(benzamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid Formula: C26H24N4O5 MolecularWeight: 472.49256

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(CN(C(=O)C1NC(=O)C2=NC=CC3=CC=CC=C32)CC(=O)O)CNC(=O)C4=CC=CC=C4

Isomeric SMILES

C1C=C(CN(C(=O)C1NC(=O)C2=NC=CC3=CC=CC=C32)CC(=O)O)CNC(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H24N4O5/c31-22(32)16-30-15-17(14-28-24(33)19-7-2-1-3-8-19)10-11-21(26(30)35)29-25(34)23-20-9-5-4-6-18(20)12-13-27-23/h1-10,12-13,21H,11,14-16H2,(H,28,33)(H,29,34)(H,31,32)