ChemSpider 2D Image | 6-[({4'-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-2-biphenylyl}methyl)amino]-6-oxohexanoic acid | C39H45N5O6

6-[({4'-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-2-biphenylyl}methyl)amino]-6-oxohexanoic acid

  • Molecular FormulaC39H45N5O6
  • Average mass679.805 Da
  • Monoisotopic mass679.336975 Da
  • ChemSpider ID5106622

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

6-[({4'-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-2-biphenylyl}methyl)amino]-6-oxohexanoic acid [ACD/IUPAC Name]
6-[({4'-[(2R,4S,6R)-4-[4-(Hydroxymethyl)phenyl]-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-2-biphenylyl}methyl)amino]-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-[({4'-[(2R,4S,6R)-4-[4-(hydroxyméthyl)phényl]-6-{[4-(2-pyrimidinyl)-1-pipérazinyl]méthyl}-1,3-dioxan-2-yl]-2-biphénylyl}méthyl)amino]-6-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[[4'-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-2-yl]methyl]amino]-6-oxo- [ACD/Index Name]
DIOX-H_002212

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 188.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 31.51
ACD/KOC (pH 5.5): 160.37
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 9.36
Polar Surface Area: 137 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 544.8±3.0 cm3

Click to predict properties on the Chemicalize site


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