ChemSpider 2D Image | 3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-{[6-methoxy-3-(4-pyridinyl)-1-isoquinolinyl]oxy}-L-prolinamide | C40H50N6O9S

3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-{[6-methoxy-3-(4-pyridinyl)-1-isoquinolinyl]oxy}-L-prolinamide

  • Molecular FormulaC40H50N6O9S
  • Average mass790.925 Da
  • Monoisotopic mass790.335999 Da
  • ChemSpider ID17235964

  • 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)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-{[6-methoxy-3-(4-pyridinyl)-1-isochinolinyl]oxy}-L-prolinamid [German] [ACD/IUPAC Name]
3-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-{[6-méthoxy-3-(4-pyridinyl)-1-isoquinoléinyl]oxy}-L-prolinamide [French] [ACD/IUPAC Name]
3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-{[6-methoxy-3-(4-pyridinyl)-1-isoquinolinyl]oxy}-L-prolinamide [ACD/IUPAC Name]
L-Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-L-valyl-N-[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[6-methoxy-3-(4-pyridinyl)-1-isoquinolinyl]oxy]-, (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: 1.631
Molar Refractivity: 207.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 22.99
ACD/KOC (pH 5.5): 168.25
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 19.76
Polar Surface Area: 204 Å2
Polarizability: 82.4±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 583.7±5.0 cm3

Click to predict properties on the Chemicalize site


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