(3S)-3-{[(2R)-2-{[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino}-2-(4-Hydroxyphenyl)Acetyl]Amino}-2-Oxo-1-Azetidinesulfonic Acid

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Properties Simple | Detailed

Formula C18H21N5O9S
IUPAC Name (3s)-3-[[(2r)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-azetidine-1-sulfonic acid
Molecular Mass 483.452 g·mol−1
Heat of Formation -1351.0 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 514.31 Å 3
Surface Area 453.69 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.51 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[[(2r)-2-[(4-ethyl-2,3-diketo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-keto-azetidine-1-sulfonic acid
  • (3s)-3-[[(2r)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxo-azetidine-1-sulfonic acid
  • (3s)-3-[[(2r)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-azetidine-1-sulfonic acid
  • (3s)-3-[[(2r)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-2-oxo-1-azetidinesulfonic acid
  • 1-azetidinesulfonic acid, 3-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-2-oxo-, (s-(r*,s*))-
  • cefoperazon monobaktam
  • cefoperazone monobactam
CAS Number(s)
  • 86702-45-6
InChIKey NMCHLNSQORAFHJ-QWHCGFSZSA-N
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