3-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-1,4-bis(oxidanylidene)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

Systemtic Name: 3-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-1,4-bis(oxidanylidene)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid Openeye Name: 3-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid CAS Name: 3-[[3-(1,3-benzodioxol-5-yl)-2-[(2,2-dimethyl-1-oxopropoxy)methylthio]-1-oxopropyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid IUPAC Name: 3-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid Traditional Name: 3-[[3-(1,3-benzodioxol-5-yl)-2-(pivaloyloxymethylthio)propanoyl]amino]-1,4-diketo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid Formula: C25H31N3O9S MolecularWeight: 549.59334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CC(=O)N4CCCC(N4C3=O)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CC(=O)N4CCCC(N4C3=O)C(=O)O

InChI

InChI=1S/C25H31N3O9S/c1-25(2,3)24(34)37-13-38-19(10-14-6-7-17-18(9-14)36-12-35-17)21(30)26-15-11-20(29)27-8-4-5-16(23(32)33)28(27)22(15)31/h6-7,9,15-16,19H,4-5,8,10-13H2,1-3H3,(H,26,30)(H,32,33)