(6R,7R)-3-(Acetoxymethyl)-7-({[(N,N'-Diisopropylcarbamimidoyl)Sulfanyl]Acetyl}Amino)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H28N4O6S2
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[[2-[(e)-(isopropylamino)-isopropyliminio-methyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 472.579 g·mol−1
Heat of Formation -975.7 ± 16.7 kJ·mol−1
Dipole Moment 3.95 ± 1.08 D
Volume 552.91 Å 3
Surface Area 421.82 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(n,n'-diisopropylcarbamimidoyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-[(n,n'-diisopropylcarbamimidoyl)thio]acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-[[(isopropylamino)-isopropyliminomethyl]thio]-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[2-(n,n'-di(propan-2-yl)carbamimidoyl)sulfanylethanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[[2-(n,n'-di(propan-2-yl)carbamimidoyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey JYXACOFERDBGGQ-RHSMWYFYSA-N
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