ChemSpider 2D Image | (6S)-6-Isobutyl-8-(2-methoxyethyl)-12-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione | C31H43N7O6

(6S)-6-Isobutyl-8-(2-methoxyethyl)-12-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

  • Molecular FormulaC31H43N7O6
  • Average mass609.716 Da
  • Monoisotopic mass609.327454 Da
  • ChemSpider ID62734771

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6S)-6-Isobutyl-8-(2-methoxyethyl)-12-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-4,7,10-trion [German] [ACD/IUPAC Name]
(6S)-6-Isobutyl-8-(2-methoxyethyl)-12-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione [ACD/IUPAC Name]
(6S)-6-Isobutyl-8-(2-méthoxyéthyl)-12-{[4-(2-pyrimidinyl)-1,4-diazépan-1-yl]carbonyl}-2-oxa-5,8,11-triazabicyclo[12.2.2]octadéca-1(16),14,17-triène-4,7,10-trione [French] [ACD/IUPAC Name]
2-Oxa-5,8,11-triazabicyclo[12.2.2]octadeca-14,16,17-triene-4,7,10-trione, 12-[[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-, (6S)- [ACD/Index Name]
(6S)-6-isobutyl-8-(2-methoxyethyl)-12-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

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: 1.536
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 44.73
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.33
Polar Surface Area: 146 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 517.5±3.0 cm3

Click to predict properties on the Chemicalize site


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