(2S,5R,6R)-6-{[(2R)-2-({N-[Imino(Pyridin-4-Yl)Methyl]Glycyl}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 C24H26N6O5S
IUPAC Name (2s,5r,6r)-6-[[(2r)-2-[[2-[(z)-[amino(4-pyridyl)methylene]amino]acetyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 510.565 g·mol−1
Heat of Formation -415.2 ± 16.7 kJ·mol−1
Dipole Moment 5.21 ± 1.08 D
Volume 593.57 Å 3
Surface Area 484.65 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[(2r)-2-[2-[(amino-pyridin-4-yl-methylidene)amino]ethanoylamino]-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-[[amino-(4-pyridyl)methylene]amino]-1-oxoethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-[[2-[[amino-(4-pyridyl)methylene]amino]acetyl]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-[[amino-(4-pyridyl)methylene]amino]acetyl]amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey WRFCGBVLTRJBKN-QSNWEANLSA-N
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