ChemSpider 2D Image | N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE | C41H54N4O6

N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE

  • Molecular FormulaC41H54N4O6
  • Average mass698.891 Da
  • Monoisotopic mass698.404358 Da
  • ChemSpider ID392745
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R,4S)-2-Benzyl-5-{[(10S,13S)-10-[(2S)-2-butanyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamid [German] [ACD/IUPAC Name]
(2R,4S)-2-Benzyl-5-{[(10S,13S)-10-[(2S)-2-butanyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino}-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamid e [ACD/IUPAC Name]
(2R,4S)-2-Benzyl-5-{[(10S,13S)-10-[(2S)-2-butanyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadéca-1(17),15,18-trién-13-yl]amino}-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]pentanamid e [French] [ACD/IUPAC Name]
N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
PI8

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

Density: 1.2±0.1 g/cm3
Boiling Point: 998.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.6±3.0 kJ/mol
Flash Point: 557.8±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 198.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 48.52
ACD/KOC (pH 5.5): 212.52
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1065.34
ACD/KOC (pH 7.4): 4665.88
Polar Surface Area: 149 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 567.5±5.0 cm3

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