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

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

  • Molecular FormulaC23H36N6O5S
  • Average mass508.634 Da
  • Monoisotopic mass508.246796 Da
  • ChemSpider ID9267556

  • 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-{2-[(Diaminomethylen)amino]ethyl}-1-pyrrolidinyl]carbonyl}-1-methyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-car bonsäure [German] [ACD/IUPAC Name]
(4R,5S,6S)-3-{[(3S,5S)-5-{[(3S)-3-{2-[(Diaminomethylene)amino]ethyl}-1-pyrrolidinyl]carbonyl}-1-methyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-c arboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(3S)-3-[2-[(diaminomethylene)amino]ethyl]-1-pyrrolidinyl]carbonyl]-1-methyl-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-{[(3S)-3-{2-[(diaminométhylène)amino]éthyl}-1-pyrrolidinyl]carbonyl}-1-méthyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-è ne-2-carboxylique [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: 772.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 421.0±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 128.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -5.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 317.3±7.0 cm3

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