ChemSpider 2D Image | N-[(2S)-1-[(3S)-3-[(1R)-2,3-Dihydro-1H-inden-1-ylcarbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-{[5-(fluorosulfonyl)-2-methoxybenzoyl]amino}-1-oxo-2-propanyl]-N~2~-methyl-L-alaninamide | C34H38FN5O7S

N-[(2S)-1-[(3S)-3-[(1R)-2,3-Dihydro-1H-inden-1-ylcarbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-{[5-(fluorosulfonyl)-2-methoxybenzoyl]amino}-1-oxo-2-propanyl]-N2-methyl-L-alaninamide

  • Molecular FormulaC34H38FN5O7S
  • Average mass679.758 Da
  • Monoisotopic mass679.247620 Da
  • ChemSpider ID129233983

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzenesulfonyl fluoride, 3-[[[(2S)-3-[(3S)-3-[[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-3-oxopropyl]amino]carbonyl] -4-methoxy- [ACD/Index Name]
N-[(2S)-1-[(3S)-3-[(1R)-2,3-Dihydro-1H-inden-1-ylcarbamoyl]-3,4-dihydro-2(1H)-isochinolinyl]-3-{[5-(fluorsulfonyl)-2-methoxybenzoyl]amino}-1-oxo-2-propanyl]-N2-methyl-L-alaninamid [German] [ACD/IUPAC Name]
N-[(2S)-1-[(3S)-3-[(1R)-2,3-Dihydro-1H-indén-1-ylcarbamoyl]-3,4-dihydro-2(1H)-isoquinoléinyl]-3-{[5-(fluorosulfonyl)-2-méthoxybenzoyl]amino}-1-oxo-2-propanyl]-N2-méthyl-L-alaninamide [French] [ACD/IUPAC Name]
N-[(2S)-1-[(3S)-3-[(1R)-2,3-Dihydro-1H-inden-1-ylcarbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-{[5-(fluorosulfonyl)-2-methoxybenzoyl]amino}-1-oxo-2-propanyl]-N2-methyl-L-alaninamide [ACD/IUPAC 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: 939.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.8±3.0 kJ/mol
Flash Point: 522.1±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 175.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.49
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 29.36
ACD/KOC (pH 7.4): 272.08
Polar Surface Area: 171 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 484.7±5.0 cm3

Click to predict properties on the Chemicalize site


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