ChemSpider 2D Image | (4R,5S,6S)-3-{[(3S,5S)-5-({[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]methyl}carbamoyl)-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C22H28N4O7S2

(4R,5S,6S)-3-{[(3S,5S)-5-({[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]methyl}carbamoyl)-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC22H28N4O7S2
  • Average mass524.610 Da
  • Monoisotopic mass524.139954 Da
  • ChemSpider ID9378324

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5S,6S)-3-{[(3S,5S)-5-({[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]methyl}carbamoyl)-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4R,5S,6S)-3-{[(3S,5S)-5-({[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]methyl}carbamoyl)-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[[[4-(ethoxycarbonyl)-2-thiazolyl]methyl]amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)- [ACD/Index Name]
Acide (4R,5S,6S)-3-{[(3S,5S)-5-({[4-(éthoxycarbonyl)-1,3-thiazol-2-yl]méthyl}carbamoyl)-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 795.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.3±3.0 kJ/mol
Flash Point: 435.0±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 346.4±5.0 cm3

Click to predict properties on the Chemicalize site


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