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

Systemtic Name: 2-[6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-3-(phenylsulfonylaminomethyl)-5,6-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[3-(benzenesulfonamidomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[3-(benzenesulfonamidomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid Formula: C25H24N4O6S MolecularWeight: 508.54626

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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)CNS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C25H24N4O6S/c30-22(31)16-29-15-17(14-27-36(34,35)19-7-2-1-3-8-19)10-11-21(25(29)33)28-24(32)23-20-9-5-4-6-18(20)12-13-26-23/h1-10,12-13,21,27H,11,14-16H2,(H,28,32)(H,30,31)