(2S,5R,6R)-6-{[(2R)-2-{[(2-Chloro-3,4-Dihydroxybenzoyl)(3-Hydroxypropyl)Carbamoyl]Amino}-2-Phenylacetyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C27H29ClN4O9S
IUPAC Name (2s,5r,6r)-6-[[(2r)-2-[[(2-chloro-3,4-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 621.059 g·mol−1
Heat of Formation -1338.4 ± 16.7 kJ·mol−1
Dipole Moment 6.44 ± 1.08 D
Volume 700.1 Å 3
Surface Area 528.79 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[(2r)-2-[[(2-chloro-3,4-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-[[(2-chloro-3,4-dihydroxy-benzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-[[(2-chloro-3,4-dihydroxy-phenyl)carbonyl-(3-hydroxypropyl)carbamoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-[[[[(2-chloro-3,4-dihydroxyphenyl)-oxomethyl]-(3-hydroxypropyl)amino]-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 2-cdupa
  • 6-(2-(3-(2-chloro-3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid
CAS Number(s)
  • 92773-65-4
InChIKey DCHBEKSRSJYIQF-NYCQLSGJSA-N
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