7-[(2-ethanoylsulfanyl-3-phenyl-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-[(2-ethanoylsulfanyl-3-phenyl-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-phenyl-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)-1-oxo-3-phenylpropyl]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-phenylpropanoyl)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-phenyl-propanoyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid Formula: C21H27N3O5S MolecularWeight: 433.52118

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CCCN3CCCC(N3C2=O)C(=O)O

Isomeric SMILES

CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CCCN3CCCC(N3C2=O)C(=O)O

InChI

InChI=1S/C21H27N3O5S/c1-14(25)30-18(13-15-7-3-2-4-8-15)19(26)22-16-9-5-11-23-12-6-10-17(21(28)29)24(23)20(16)27/h2-4,7-8,16-18H,5-6,9-13H2,1H3,(H,22,26)(H,28,29)