ChemSpider 2D Image | 4-Nitrobenzyl (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)-1-{[(4-nitrobenzyl)oxy]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | C32H35N5O11S

4-Nitrobenzyl (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)-1-{[(4-nitrobenzyl)oxy]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

  • Molecular FormulaC32H35N5O11S
  • Average mass697.712 Da
  • Monoisotopic mass697.205383 Da
  • ChemSpider ID9149708

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-nitrophenyl)methyl (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)-1-{[(4-nitrophenyl)methoxy]carbonyl}pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
(4R,5S,6S)-3-{[(3S,5S)-5-(Diméthylcarbamoyl)-1-{[(4-nitrobenzyl)oxy]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylate de 4-nitrobenz yle [French] [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4-nitrophen yl)methyl ester, (4R,5S,6S)- [ACD/Index Name]
4-Nitrobenzyl (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)-1-{[(4-nitrobenzyl)oxy]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)-1-{[(4-nitrobenzyl)oxy]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carboxylat [German] [ACD/IUPAC Name]
96036-02-1 [RN]
(4-nitrophenyl)methyl 3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
(4R,5S,6S)-4-nitrobenzyl 3-(((3S,5S)-5-(dimethylcarbamoyl)-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
[96036-02-1] [RN]
1246815-65-5 [RN]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 900.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 137.1±3.0 kJ/mol
    Flash Point: 498.3±34.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 174.5±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.18
    ACD/KOC (pH 5.5): 309.58
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.18
    ACD/KOC (pH 7.4): 309.58
    Polar Surface Area: 234 Å2
    Polarizability: 69.2±0.5 10-24cm3
    Surface Tension: 77.7±5.0 dyne/cm
    Molar Volume: 465.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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