(6R,7R)-7-{[(2Z)-2-(5-Amino-1,2,4-Thiadiazol-3(2H)-Ylidene)-2-Nitrosoacetyl]Amino}-8-Oxo-3-{(E)-[(3'R)-2-Oxo-1,3'-Bipyrrolidin-3-Ylidene]Methyl}-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H22N8O6S2
IUPAC Name (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitroso-acetyl]amino]-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 534.569 g·mol−1
Heat of Formation -363.1 ± 16.7 kJ·mol−1
Dipole Moment 13.09 ± 1.08 D
Volume 566.55 Å 3
Surface Area 429.49 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -1.83 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitroso-1-oxoethyl]amino]-8-oxo-3-[(e)-[2-oxo-1-[(3r)-3-pyrrolidinyl]-3-pyrrolidinylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitroso-acetyl]amino]-8-keto-3-[(e)-[2-keto-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitroso-acetyl]amino]-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitroso-ethanoyl]amino]-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • bal-9141
  • ceftobiprole
  • ro-63-9141
  • ro-63-9141/000
InChIKey LXLDMYXULSBRCX-HZEONMFJSA-N
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