ChemSpider 2D Image | (4R)-4-(1H-Benzimidazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamide | C31H30N4O4S2

(4R)-4-(1H-Benzimidazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamide

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID23046198

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-4-(1H-Benzimidazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamid [German] [ACD/IUPAC Name]
(4R)-4-(1H-Benzimidazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamide [ACD/IUPAC Name]
(4R)-4-(1H-Benzimidazol-2-ylsulfanyl)-N-(1-benzothiophén-2-ylméthyl)-1-[(7-méthoxy-1,3-benzodioxol-5-yl)méthyl]-N-méthyl-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 4-(1H-benzimidazol-2-ylthio)-N-(benzo[b]thien-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-, (2S,4R)- [ACD/Index Name]
(4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-L-prolinamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 797.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 436.2±35.7 °C
Index of Refraction: 1.748
Molar Refractivity: 164.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 2190.53
ACD/KOC (pH 5.5): 5624.00
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9261.16
ACD/KOC (pH 7.4): 23777.27
Polar Surface Area: 133 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 404.4±5.0 cm3

Click to predict properties on the Chemicalize site


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