ChemSpider 2D Image | 3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-4-[(3-chloro-4-methoxy-1-isoquinolinyl)oxy]-N-{(1S,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-D-prolinamide | C35H46ClN5O9S

3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-4-[(3-chloro-4-methoxy-1-isoquinolinyl)oxy]-N-{(1S,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-D-prolinamide

  • Molecular FormulaC35H46ClN5O9S
  • Average mass748.286 Da
  • Monoisotopic mass747.270447 Da
  • ChemSpider ID17235112

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-4-[(3-chlor-4-methoxy-1-isochinolinyl)oxy]-N-{(1S,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-D-prolinamid [German] [ACD/IUPAC Name]
3-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-4-[(3-chloro-4-méthoxy-1-isoquinoléinyl)oxy]-N-{(1S,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-D-prolinamide [French] [ACD/IUPAC Name]
3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-4-[(3-chloro-4-methoxy-1-isoquinolinyl)oxy]-N-{(1S,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-D-prolinamide [ACD/IUPAC Name]
D-Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-L-valyl-4-[(3-chloro-4-methoxy-1-isoquinolinyl)oxy]-N-[(1S,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-, (4R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 190.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 54.81
ACD/KOC (pH 5.5): 332.11
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 32.71
Polar Surface Area: 191 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 544.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement