methyl 2-[6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-3-(phenylsulfonylaminomethyl)-5,6-dihydro-2H-azepin-1-yl]ethanoate

Systemtic Name: methyl 2-[6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-3-(phenylsulfonylaminomethyl)-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[3-(benzenesulfonamidomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C26H26N4O6S MolecularWeight: 522.57284

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CNS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CNS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H26N4O6S/c1-36-23(31)17-30-16-18(15-28-37(34,35)20-8-3-2-4-9-20)11-12-22(26(30)33)29-25(32)24-21-10-6-5-7-19(21)13-14-27-24/h2-11,13-14,22,28H,12,15-17H2,1H3,(H,29,32)