ChemSpider 2D Image | (2r)-2-[3-Isobutyl-2,5-Dioxo-4-(Quinolin-3-Ylmethyl)-1,4-Diazepan-1-Yl]-N-Methyl-3-(2-Naphthyl)propanamide | C33H36N4O3

(2r)-2-[3-Isobutyl-2,5-Dioxo-4-(Quinolin-3-Ylmethyl)-1,4-Diazepan-1-Yl]-N-Methyl-3-(2-Naphthyl)propanamide

  • Molecular FormulaC33H36N4O3
  • Average mass536.664 Da
  • Monoisotopic mass536.278748 Da
  • ChemSpider ID4484198
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2r)-2-[3-Isobutyl-2,5-Dioxo-4-(Quinolin-3-Ylmethyl)-1,4-Diazepan-1-Yl]-N-Methyl-3-(2-Naphthyl)propanamide
(2S)-2-[(3S)-3-Isobutyl-2,5-dioxo-4-(3-quinoléinylméthyl)-1,4-diazépan-1-yl]-N-méthyl-3-(2-naphtyl)propanamide [French] [ACD/IUPAC Name]
(2S)-2-[(3S)-3-Isobutyl-2,5-dioxo-4-(3-quinolinylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide [ACD/IUPAC Name]
(2S)-2-[(3S)-4-(3-Chinolinylmethyl)-3-isobutyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamid [German] [ACD/IUPAC Name]
1H-1,4-Diazepine-1-acetamide, hexahydro-N-methyl-3-(2-methylpropyl)-α-(2-naphthalenylmethyl)-2,5-dioxo-4-(3-quinolinylmethyl)-, (αS,3S)- [ACD/Index Name]
(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE
CHEMBL446435
LA1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 839.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.3±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 158.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1977.55
ACD/KOC (pH 5.5): 7826.81
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2097.77
ACD/KOC (pH 7.4): 8302.62
Polar Surface Area: 83 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 445.3±3.0 cm3

Click to predict properties on the Chemicalize site






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