ChemSpider 2D Image | N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE | C39H50N4O6

N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE

  • Molecular FormulaC39H50N4O6
  • Average mass670.838 Da
  • Monoisotopic mass670.373047 Da
  • ChemSpider ID4593431

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-4-(1,3-Benzodioxol-5-ylmethyl)-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]-N-(2-methyl-2-propanyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-4-(1,3-Benzodioxol-5-ylmethyl)-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboxamide (non-preferred nam e) [ACD/IUPAC Name]
(2S)-4-(1,3-Benzodioxol-5-ylméthyl)-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]carbamoyl}-5-phénylhexyl]-N-(2-méthyl-2-propanyl)-2-pipérazinecarboxamide (non-preferred nam e) [French] [ACD/IUPAC Name]
N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE
ANALOGUE OF INDINAVIR DRUG
XN2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 908.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 503.3±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 189.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 243.72
ACD/KOC (pH 5.5): 1385.96
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 576.25
ACD/KOC (pH 7.4): 3277.03
Polar Surface Area: 124 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 522.9±5.0 cm3

Click to predict properties on the Chemicalize site


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