ChemSpider 2D Image | N-(2-Aminophenyl)-N'-{3-[(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]phenyl}hexanediamide | C44H59N5O6

N-(2-Aminophenyl)-N'-{3-[(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]phenyl}hexanediamide

  • Molecular FormulaC44H59N5O6
  • Average mass753.969 Da
  • Monoisotopic mass753.446533 Da
  • ChemSpider ID5111400

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Hexanediamide, N1-(2-aminophenyl)-N6-[3-[(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]- [ACD/Index Name]
N-(2-Aminophenyl)-N'-{3-[(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]phenyl}hexandiamid [German] [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-{3-[(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]phényl}hexanediamide [French] [ACD/IUPAC Name]
N-(2-Aminophenyl)-N'-{3-[(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]phenyl}hexanediamide [ACD/IUPAC Name]
DIOX-H_006990

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

Density: 1.2±0.1 g/cm3
Boiling Point: 987.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.8±3.0 kJ/mol
Flash Point: 550.8±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 215.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 25.22
ACD/KOC (pH 5.5): 81.76
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1274.12
ACD/KOC (pH 7.4): 4131.34
Polar Surface Area: 155 Å2
Polarizability: 85.5±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 625.8±3.0 cm3

Click to predict properties on the Chemicalize site


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