ChemSpider 2D Image | (4R,5S,6S)-3-{[(3S,5S)-5-{[(3S)-3-{3-[(Diaminomethylene)amino]propyl}-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxyli c acid | C23H36N6O5S

(4R,5S,6S)-3-{[(3S,5S)-5-{[(3S)-3-{3-[(Diaminomethylene)amino]propyl}-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxyli c acid

  • Molecular FormulaC23H36N6O5S
  • Average mass508.634 Da
  • Monoisotopic mass508.246796 Da
  • ChemSpider ID9256900

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4R,5S,6S)-3-{[(3S,5S)-5-{[(3S)-3-{3-[(Diaminomethylen)amino]propyl}-1-pyrrolidinyl]carbonyl}-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-{[(3S)-3-{3-[(Diaminomethylene)amino]propyl}-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxyli c acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(3S)-3-[3-[(diaminomethylene)amino]propyl]-1-pyrrolidinyl]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5 S,6S)- [ACD/Index Name]
Acide (4R,5S,6S)-3-{[(3S,5S)-5-{[(3S)-3-{3-[(diaminométhylène)amino]propyl}-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-car boxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 792.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±6.0 kJ/mol
Flash Point: 433.1±35.7 °C
Index of Refraction: 1.756
Molar Refractivity: 127.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -5.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 312.1±7.0 cm3

Click to predict properties on the Chemicalize site


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