ChemSpider 2D Image | 2-{(3S)-3-[(3'-{[Butyl(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-4-methyl-2,5-dioxo-1-piperazinyl}-N-pentylacetamide | C32H45N5O4

2-{(3S)-3-[(3'-{[Butyl(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-4-methyl-2,5-dioxo-1-piperazinyl}-N-pentylacetamide

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID8295991

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperazineacetamide, 3-[[3'-[[butyl[(methylamino)carbonyl]amino]methyl][1,1'-biphenyl]-4-yl]methyl]-4-methyl-2,5-dioxo-N-pentyl-, (3S)- [ACD/Index Name]
2-{(3S)-3-[(3'-{[Butyl(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-4-methyl-2,5-dioxo-1-piperazinyl}-N-pentylacetamid [German] [ACD/IUPAC Name]
2-{(3S)-3-[(3'-{[Butyl(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-4-methyl-2,5-dioxo-1-piperazinyl}-N-pentylacetamide [ACD/IUPAC Name]
2-{(3S)-3-[(3'-{[Butyl(méthylcarbamoyl)amino]méthyl}-4-biphénylyl)méthyl]-4-méthyl-2,5-dioxo-1-pipérazinyl}-N-pentylacétamide [French] [ACD/IUPAC Name]
2-{(S)-3-[3'-(1-Butyl-3-methyl-ureidomethyl)-biphenyl-4-ylmethyl]-4-methyl-2,5-dioxo-piperazin-1-yl}-N-pentyl-acetamide
CHEMBL45770

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

Density: 1.1±0.1 g/cm3
Boiling Point: 846.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 465.7±34.3 °C
Index of Refraction: 1.555
Molar Refractivity: 160.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1007.41
ACD/KOC (pH 5.5): 4912.42
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1007.41
ACD/KOC (pH 7.4): 4912.42
Polar Surface Area: 102 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 499.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement