2,3-Dihydroxy-2-Butenyl (6R,7R)-7-((R)-Mandelamido)-3-(((5-Methyl-1,3,4-Thiadiazol-2-Yl)Thio)Methyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate Cyclic 2,3-Carbonate Ester With L-Alanine

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Properties Simple | Detailed

Formula C27H27N5O9S3
IUPAC Name (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6r,7r)-7-[[(2r)-2-[(2s)-2-aminopropanoyl]oxy-2-phenyl-acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 661.726 g·mol−1
Heat of Formation -997.7 ± 16.7 kJ·mol−1
Dipole Moment 1.79 ± 1.08 D
Volume 721.23 Å 3
Surface Area 472.85 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 1.72 ± eV
Point Group Symmetry C1
Synonyms
  • (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6r,7r)-7-[[(2r)-2-[(2s)-2-aminopropanoyl]oxy-2-phenyl-acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6r,7r)-7-[[(2r)-2-[(2s)-2-aminopropanoyl]oxy-2-phenyl-ethanoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6r,7r)-7-[[(2r)-2-[(2s)-2-aminopropanoyl]oxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2r)-2-[(2s)-2-amino-1-oxopropoxy]-1-oxo-2-phenylethyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester
  • (6r,7r)-7-[[(2r)-2-alanyloxy-2-phenyl-acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl ester
InChIKey AMMYEZPDRKXESR-XHSUIHOPSA-N
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