ChemSpider 2D Image | N-(2-Aminophenyl)-N'-{4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2R,4aR,8aR)-2-[(2-methyl-2-propanyl)carbamoyl]octahydro-1(2H)-quinolinyl]methyl}-1,3-dioxan-2-yl]benzyl}pentanediamide | C44H59N5O6

N-(2-Aminophenyl)-N'-{4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2R,4aR,8aR)-2-[(2-methyl-2-propanyl)carbamoyl]octahydro-1(2H)-quinolinyl]methyl}-1,3-dioxan-2-yl]benzyl}pentanediamide

  • Molecular FormulaC44H59N5O6
  • Average mass753.969 Da
  • Monoisotopic mass753.446533 Da
  • ChemSpider ID5111421

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

N-(2-Aminophenyl)-N'-{4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2R,4aR,8aR)-2-[(2-methyl-2-propanyl)carbamoyl]octahydro-1(2H)-chinolinyl]methyl}-1,3-dioxan-2-yl]benzyl}pentandiamid [German] [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-{4-[(2S,4R,6S)-4-[4-(hydroxyméthyl)phényl]-6-{[(2R,4aR,8aR)-2-[(2-méthyl-2-propanyl)carbamoyl]octahydro-1(2H)-quinoléinyl]méthyl}-1,3-dioxan-2-yl]benzyl}pentanediamide [French] [ACD/IUPAC Name]
N-(2-Aminophenyl)-N'-{4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-{[(2R,4aR,8aR)-2-[(2-methyl-2-propanyl)carbamoyl]octahydro-1(2H)-quinolinyl]methyl}-1,3-dioxan-2-yl]benzyl}pentanediamide [ACD/IUPAC Name]
Pentanediamide, N1-(2-aminophenyl)-N5-[[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-1(2H)-quinolinyl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]m ethyl]- [ACD/Index Name]
DIOX-H_007011

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1004.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 561.5±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 214.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 10.69
ACD/KOC (pH 5.5): 44.17
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 540.32
ACD/KOC (pH 7.4): 2231.83
Polar Surface Area: 155 Å2
Polarizability: 85.1±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 631.5±3.0 cm3

Click to predict properties on the Chemicalize site


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