ChemSpider 2D Image | N-[(3'-{(2S,4S,6R)-4-{[Allyl(methyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]-N'-(2-aminophenyl)octanediamide | C43H52N4O5

N-[(3'-{(2S,4S,6R)-4-{[Allyl(methyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]-N'-(2-aminophenyl)octanediamide

  • Molecular FormulaC43H52N4O5
  • Average mass704.897 Da
  • Monoisotopic mass704.393799 Da
  • ChemSpider ID5108082
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

N-[(3'-{(2S,4S,6R)-4-{[Allyl(methyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]-N'-(2-aminophenyl)octandiamid [German] [ACD/IUPAC Name]
N-[(3'-{(2S,4S,6R)-4-{[Allyl(methyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}-3-biphenylyl)methyl]-N'-(2-aminophenyl)octanediamide [ACD/IUPAC Name]
N-[(3'-{(2S,4S,6R)-4-{[Allyl(méthyl)amino]méthyl}-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}-3-biphénylyl)méthyl]-N'-(2-aminophényl)octanediamide [French] [ACD/IUPAC Name]
Octanediamide, N1-(2-aminophenyl)-N8-[[3'-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(methyl-2-propen-1-ylamino)methyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-3-yl]methyl]- [ACD/Index Name]
DIOX-H_003672

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

Density: 1.2±0.1 g/cm3
Boiling Point: 931.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.0±3.0 kJ/mol
Flash Point: 517.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 207.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 69.07
ACD/KOC (pH 5.5): 162.00
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 3754.06
ACD/KOC (pH 7.4): 8804.47
Polar Surface Area: 126 Å2
Polarizability: 82.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 603.0±3.0 cm3

Click to predict properties on the Chemicalize site






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