ChemSpider 2D Image | (4R,7R,10R)-10-Benzyl-7-isobutyl-4-methyl-15-{[(2S)-1-methyl-2-pyrrolidinyl]carbonyl}-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone | C31H43N7O6

(4R,7R,10R)-10-Benzyl-7-isobutyl-4-methyl-15-{[(2S)-1-methyl-2-pyrrolidinyl]carbonyl}-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

  • Molecular FormulaC31H43N7O6
  • Average mass609.716 Da
  • Monoisotopic mass609.327454 Da
  • ChemSpider ID71277616

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,7R,10R)-10-Benzyl-7-isobutyl-4-methyl-15-{[(2S)-1-methyl-2-pyrrolidinyl]carbonyl}-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-dien-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(4R,7R,10R)-10-Benzyl-7-isobutyl-4-methyl-15-{[(2S)-1-methyl-2-pyrrolidinyl]carbonyl}-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone [ACD/IUPAC Name]
(4R,7R,10R)-10-Benzyl-7-isobutyl-4-méthyl-15-{[(2S)-1-méthyl-2-pyrrolidinyl]carbonyl}-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
18-Oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]eicosa-17(20),19-diene-2,5,8,11-tetrone, 4-methyl-7-(2-methylpropyl)-15-[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]-10-(phenylmethyl)-, (4R,7R,10R)- [ACD/Index Name]
(4R,7R,10R)-10-benzyl-7-isobutyl-4-methyl-15-(1-methyl-L-prolyl)-18-oxa-3,6,9,12,15,19-hexaazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 997.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.8±3.0 kJ/mol
Flash Point: 557.2±34.3 °C
Index of Refraction: 1.523
Molar Refractivity: 160.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 524.9±3.0 cm3

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