ChemSpider 2D Image | MRK-1 | C35H47FN4O2

MRK-1

  • Molecular FormulaC35H47FN4O2
  • Average mass574.772 Da
  • Monoisotopic mass574.368286 Da
  • ChemSpider ID4587135

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

313994-79-5 [RN]
D-Valine, N-[(1R,3S,4S)-3-[[4-[1-ethyl-3-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-N-methyl- [ACD/Index Name]
MRK-1
N-[(1R,3S,4S)-3-[[4-[1-Ethyl-3-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-N-methyl-D-valine
N-[(1R,3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorophenyl)cyclopentyl]-N-methyl-D-valine [ACD/IUPAC Name]
N-[(1R,3S,4S)-3-{[4-(3-Benzyl-1-éthyl-1H-pyrazol-5-yl)-1-pipéridinyl]méthyl}-4-(3-fluorophényl)cyclopentyl]-N-méthyl-D-valine [French] [ACD/IUPAC Name]
N-[(1R,3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-4-(3-fluorphenyl)cyclopentyl]-N-methyl-D-valin [German] [ACD/IUPAC Name]
(2R)-2-[[(1R,3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CMPD 167|L167
L167
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS060882 [DBID]
AIDS-060882 [DBID]
CMPD 167 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 694.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.8±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 166.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 11.37
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 13.29
Polar Surface Area: 62 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 483.5±7.0 cm3

Click to predict properties on the Chemicalize site


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