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

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Properties Simple | Detailed

Formula C15H21N3O5S2
IUPAC Name (5r,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 387.474 g·mol−1
Heat of Formation -680.6 ± 16.7 kJ·mol−1
Dipole Moment 4.84 ± 1.08 D
Volume 434.49 Å 3
Surface Area 371.28 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 1.80 ± eV
Point Group Symmetry C1
Synonyms
  • (5-dimethylaminocarbonylpyrrolidin-3-ylthio)-6-(1-hydroxyethyl)penem-3-carboxylic acid
  • (5r,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-3-[[(3s,5s)-5-(dimethylamino-oxomethyl)-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6s)-3-[[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio]-6-(1-hydroxyethyl)-7-keto-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5r-(3(3s*,5s*),5-alpha,6-alpha(r*)))-
CAS Number(s)
  • 96036-10-1
InChIKey OMSJJBDAJCLUCT-WDQDWKLCSA-N
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