7-[[3-(1,3-benzodioxol-5-yl)-2-ethanoylsulfanyl-propanoyl]amino]-6-oxidanylidene-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a][1,2]diazepine-4-carboxylic acid

Systemtic Name: 7-[[3-(1,3-benzodioxol-5-yl)-2-ethanoylsulfanyl-propanoyl]amino]-6-oxidanylidene-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a][1,2]diazepine-4-carboxylic acid Openeye Name: 7-[[2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid CAS Name: 7-[[2-(acetylthio)-3-(1,3-benzodioxol-5-yl)-1-oxopropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid IUPAC Name: 7-[[2-acetylsulfanyl-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid Traditional Name: 7-[[2-(acetylthio)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid Formula: C22H27N3O7S MolecularWeight: 477.53068

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CCCN4CCCC(N4C3=O)C(=O)O

Isomeric SMILES

CC(=O)SC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CCCN4CCCC(N4C3=O)C(=O)O

InChI

InChI=1S/C22H27N3O7S/c1-13(26)33-19(11-14-6-7-17-18(10-14)32-12-31-17)20(27)23-15-4-2-8-24-9-3-5-16(22(29)30)25(24)21(15)28/h6-7,10,15-16,19H,2-5,8-9,11-12H2,1H3,(H,23,27)(H,29,30)