3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(6-tert-butyl-2-oxido-3-pyridazin-2-iumyl)thio]methyl]-7-[[2-[[(cyanomethylamino)-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-7-[[2-(cyanomethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H27N7O6S3 MolecularWeight: 617.72018

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

Isomeric SMILES

CC(C)(C)C1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC#N)SC2)C(=O)O)[O-]

InChI

InChI=1S/C25H27N7O6S3/c1-25(2,3)15-6-7-16(32(38)30-15)40-11-13-12-41-22-18(21(34)31(22)19(13)23(35)36)28-20(33)17(14-5-4-10-39-14)29-24(37)27-9-8-26/h4-7,10,17-18,22H,9,11-12H2,1-3H3,(H,28,33)(H,35,36)(H2,27,29,37)