7-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)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-(2,2-dimethylpropanoyloxymethylsulfanyl)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-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid CAS Name: 7-[[3-(1,3-benzodioxol-5-yl)-2-[(2,2-dimethyl-1-oxopropoxy)methylthio]-1-oxopropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid IUPAC Name: 7-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid Traditional Name: 7-[[3-(1,3-benzodioxol-5-yl)-2-(pivaloyloxymethylthio)propanoyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid Formula: C26H35N3O8S MolecularWeight: 549.6364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H35N3O8S/c1-26(2,3)25(34)37-15-38-21(13-16-8-9-19-20(12-16)36-14-35-19)22(30)27-17-6-4-10-28-11-5-7-18(24(32)33)29(28)23(17)31/h8-9,12,17-18,21H,4-7,10-11,13-15H2,1-3H3,(H,27,30)(H,32,33)