3-[2-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxidanylidene-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: 3-[2-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxidanylidene-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: 3-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethylsulfanyl]-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: 3-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethylthio]-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: 3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: 3-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethylthio]-7-keto-6-(1-sulfoxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C20H31N3O11S2 MolecularWeight: 553.60364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)OS(=O)(=O)O

Isomeric SMILES

CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)OS(=O)(=O)O

InChI

InChI=1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)