ChemSpider 2D Image | N-[(3R,4S,7S,10Z)-7-[(2R)-2-Butanyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-Nalpha-methyl-L-phenylalaninamide | C33H38N4O4

N-[(3R,4S,7S,10Z)-7-[(2R)-2-Butanyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-Nα-methyl-L-phenylalaninamide

  • Molecular FormulaC33H38N4O4
  • Average mass554.679 Da
  • Monoisotopic mass554.289307 Da
  • ChemSpider ID552567
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

Benzenepropanamide, α-(methylamino)-N-[(3R,4S,7S,10Z)-7-[(1R)-1-methylpropyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (αS)- [ACD/Index Name]
N-[(3R,4S,7S,10Z)-7-[(2R)-2-Butanyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-Nα-methyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(3R,4S,7S,10Z)-7-[(2R)-2-Butanyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-Nα-methyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[(3R,4S,7S,10Z)-7-[(2R)-2-Butanyl]-5,8-dioxo-3-phényl-2-oxa-6,9-diazabicyclo[10.2.2]hexadéca-1(14),10,12,15-tétraén-4-yl]-Nα-méthyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
benzenepropanamide, α-(methylamino)-N-[(3R,4S,7S,10Z)-7-[(1S)-1-methylpropyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (αS)-
Condaline-A
N-(7-sec-Butyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diaza-bicyclo[10.2.2]hexadeca-1(15),10,12(16),13-tetraen-4-yl)-2-methylamino-3-phenyl-propionamide
rel-(2R)-2-(methylamino)-N-[(3S,4R,7R,10Z)-7-[(1R)-1-methylpropyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 853.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 470.0±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 160.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 15.73
ACD/KOC (pH 5.5): 84.72
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 450.61
ACD/KOC (pH 7.4): 2426.99
Polar Surface Area: 109 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 456.3±5.0 cm3

Click to predict properties on the Chemicalize site






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