(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-3-({(3R,5S)-5-[(Sulfamoylamino)Methyl]-3-Pyrrolidinyl}Sulfanyl)-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H24N4O6S2
IUPAC Name (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3r,5s)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular Mass 420.504 g·mol−1
Heat of Formation -929.1 ± 16.7 kJ·mol−1
Dipole Moment 8.74 ± 1.08 D
Volume 465.94 Å 3
Surface Area 348.83 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(3r,5s)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[[(3r,5s)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-7-keto-4-methyl-3-[[(3r,5s)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
InChIKey AVAACINZEOAHHE-RRDOJEEWSA-N
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