ChemSpider 2D Image | 4-({(2S)-3-{(2R)-2-[6-(4-Fluorobenzyl)-2-pyrazinyl]-1-pyrrolidinyl}-2-[(N-methyl-L-alanyl)amino]-3-oxopropyl}carbamoyl)benzenesulfonyl fluoride | C29H32F2N6O5S

4-({(2S)-3-{(2R)-2-[6-(4-Fluorobenzyl)-2-pyrazinyl]-1-pyrrolidinyl}-2-[(N-methyl-L-alanyl)amino]-3-oxopropyl}carbamoyl)benzenesulfonyl fluoride

  • Molecular FormulaC29H32F2N6O5S
  • Average mass614.663 Da
  • Monoisotopic mass614.212280 Da
  • ChemSpider ID128437500

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-({(2S)-3-{(2R)-2-[6-(4-Fluorbenzyl)-2-pyrazinyl]-1-pyrrolidinyl}-2-[(N-methyl-L-alanyl)amino]-3-oxopropyl}carbamoyl)benzolsulfonylfluorid [German] [ACD/IUPAC Name]
4-({(2S)-3-{(2R)-2-[6-(4-Fluorobenzyl)-2-pyrazinyl]-1-pyrrolidinyl}-2-[(N-methyl-L-alanyl)amino]-3-oxopropyl}carbamoyl)benzenesulfonyl fluoride [ACD/IUPAC Name]
Benzenesulfonyl fluoride, 4-[[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]-2-pyrazinyl]-1-pyrrolidinyl]-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-oxopropyl]amino]carbonyl]- [ACD/Index Name]
Fluorure de 4-({(2S)-3-{(2R)-2-[6-(4-fluorobenzyl)-2-pyrazinyl]-1-pyrrolidinyl}-2-[(N-méthyl-L-alanyl)amino]-3-oxopropyl}carbamoyl)benzènesulfonyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 841.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 462.9±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 87.37
Polar Surface Area: 159 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 458.8±3.0 cm3

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