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

Systemtic Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Openeye Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid CAS Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-[(2,2-dimethyl-1-oxopropoxy)methylthio]-1-oxopropyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid IUPAC Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Traditional Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-(pivaloyloxymethylthio)propanoyl]amino]-3-keto-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Formula: C24H31N3O8S MolecularWeight: 521.58324

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CN4CCCC(N4C3=O)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CN4CCCC(N4C3=O)C(=O)O

InChI

InChI=1S/C24H31N3O8S/c1-24(2,3)23(32)35-13-36-19(10-14-6-7-17-18(9-14)34-12-33-17)20(28)25-15-11-26-8-4-5-16(22(30)31)27(26)21(15)29/h6-7,9,15-16,19H,4-5,8,10-13H2,1-3H3,(H,25,28)(H,30,31)