ChemSpider 2D Image | Nalpha-[(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-propanyl}-L-phenylalaninamide | C25H25ClFN3O4

Nα-[(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-propanyl}-L-phenylalaninamide

  • Molecular FormulaC25H25ClFN3O4
  • Average mass485.935 Da
  • Monoisotopic mass485.151764 Da
  • ChemSpider ID24697352

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenepropanamide, α-[[(2E)-3-(4-chloro-2-fluorophenyl)-1-oxo-2-propen-1-yl]amino]-N-[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-, (αS)- [ACD/Index Name]
Nα-[(2E)-3-(4-Chlor-2-fluorphenyl)-2-propenoyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-propanyl}-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-propanyl}-L-phenylalaninamide [ACD/IUPAC Name]
Nα-[(2E)-3-(4-Chloro-2-fluorophényl)-2-propenoyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxo-3-pyrrolidinyl]-2-propanyl}-L-phénylalaninamide [French] [ACD/IUPAC Name]
3CLpro-IN-6d
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477164/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 821.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 450.8±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.78
ACD/KOC (pH 5.5): 284.04
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.78
ACD/KOC (pH 7.4): 284.04
Polar Surface Area: 104 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 373.5±3.0 cm3

Click to predict properties on the Chemicalize site


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