(2S,5R,6R)-6-{[(2S)-2-[({3-[(E)-(2-Furylmethylene)Amino]-2-Oxo-1-Imidazolidinyl}Carbonyl)Amino]-2-(4-Hydroxyphenyl)Acetyl]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 C25H26N6O8S
IUPAC Name (2s,5r,6r)-6-[[(2s)-2-[[3-[(e)-2-furylmethyleneamino]-2-oxo-imidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 570.574 g·mol−1
Heat of Formation -860.4 ± 16.7 kJ·mol−1
Dipole Moment 4.07 ± 1.08 D
Volume 643.12 Å 3
Surface Area 520.7 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[(2s)-2-[[3-(2-furylmethyleneamino)-2-keto-imidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2s)-2-[[3-(2-furylmethyleneamino)-2-oxo-imidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2s)-2-[[3-(furan-2-ylmethylideneamino)-2-oxo-imidazolidin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2s)-2-[[[3-(2-furylmethyleneamino)-2-oxo-1-imidazolidinyl]-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • bay-k-4999
InChIKey YSUBQYRZZFVMTL-WJHLHFHOSA-N
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