ChemSpider 2D Image | (2S)-2-Amino-N-[(1R,2S,4S)-7,7-dimethyl-1-({[4-(2-methylphenyl)-1-piperazinyl]sulfonyl}methyl)bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanimidic acid | C26H42N4O5S2

(2S)-2-Amino-N-[(1R,2S,4S)-7,7-dimethyl-1-({[4-(2-methylphenyl)-1-piperazinyl]sulfonyl}methyl)bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanimidic acid

  • Molecular FormulaC26H42N4O5S2
  • Average mass554.766 Da
  • Monoisotopic mass554.259644 Da
  • ChemSpider ID57643260

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-Amino-N-[(1R,2S,4S)-7,7-dimethyl-1-({[4-(2-methylphenyl)-1-piperazinyl]sulfonyl}methyl)bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanimidic acid [ACD/IUPAC Name]
(2S)-2-Amino-N-[(1R,2S,4S)-7,7-dimethyl-1-({[4-(2-methylphenyl)-1-piperazinyl]sulfonyl}methyl)bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)butanimidsäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-N-[(1R,2S,4S)-7,7-diméthyl-1-({[4-(2-méthylphényl)-1-pipérazinyl]sulfonyl}méthyl)bicyclo[2.2.1]hept-2-yl]-4-(méthylsulfonyl)butanimidique [French] [ACD/IUPAC Name]
Butanimidic acid, 2-amino-N-[(1R,2S,4S)-7,7-dimethyl-1-[[[4-(2-methylphenyl)-1-piperazinyl]sulfonyl]methyl]bicyclo[2.2.1]hept-2-yl]-4-(methylsulfonyl)-, (2S)- [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: 753.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.6±35.7 °C
Index of Refraction: 1.640
Molar Refractivity: 145.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 150 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 404.7±7.0 cm3

Click to predict properties on the Chemicalize site


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