ChemSpider 2D Image | (2S)-1-[({4'-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-1-oxo-2-propanyl acetate | C39H45N5O6

(2S)-1-[({4'-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-1-oxo-2-propanyl acetate

  • Molecular FormulaC39H45N5O6
  • Average mass679.805 Da
  • Monoisotopic mass679.336975 Da
  • ChemSpider ID5117175

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-1-[({4'-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-1-oxo-2-propanyl acetate [ACD/IUPAC Name]
(2S)-1-[({4'-[(2S,4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-dioxan-2-yl]-3-biphenylyl}methyl)amino]-1-oxo-2-propanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S)-1-[({4'-[(2S,4R,5R,6S)-4-[4-(hydroxyméthyl)phényl]-5-méthyl-6-{[4-(2-pyrimidinyl)-1-pipérazinyl]méthyl}-1,3-dioxan-2-yl]-3-biphénylyl}méthyl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Propanamide, 2-(acetyloxy)-N-[[4'-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-1,3-dioxan-2-yl][1,1'-biphenyl]-3-yl]methyl]-, (2S)- [ACD/Index Name]

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

DIOX2_003501 [DBID]

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: 1.592
Molar Refractivity: 188.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 451.88
ACD/KOC (pH 5.5): 1886.53
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1681.64
ACD/KOC (pH 7.4): 7020.63
Polar Surface Area: 126 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 557.5±3.0 cm3

Click to predict properties on the Chemicalize site


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