(6S,7R)-7-{[(2R)-2-Hydroxy-2-Phenylacetyl]Amino}-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H20N6O5S
IUPAC Name (6s,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 444.464 g·mol−1
Heat of Formation -252.5 ± 16.7 kJ·mol−1
Dipole Moment 10.61 ± 1.08 D
Volume 494.38 Å 3
Surface Area 423.27 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,7r)-7-[[(2r)-2-hydroxy-1-oxo-2-phenylethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2r)-2-hydroxy-2-phenyl-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((hydroxyphenylacetyl)amino)-3-(((1-methyl-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, (6alpha,7beta(r*))-(+-)-
  • carbacefamandole
CAS Number(s)
  • 62284-44-0
InChIKey XBNPLTGBYPVPLZ-GZBFAFLISA-N
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