ChemSpider 2D Image | N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE | C37H49N5O4

N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE

  • Molecular FormulaC37H49N5O4
  • Average mass627.816 Da
  • Monoisotopic mass627.378479 Da
  • ChemSpider ID4593430

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-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)-4-(3-pyridinylmethyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-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)-4-(3-pyridinylmethyl)-2-piperazinecarboxamide [ACD/IUPAC Name]
(2S)-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)-4-(3-pyridinylméthyl)-2-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE
ANALOGUE OF INDINAVIR
XN1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 874.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 482.7±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 180.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 77.98
ACD/KOC (pH 5.5): 616.80
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.51
ACD/KOC (pH 7.4): 1427.72
Polar Surface Area: 118 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 507.7±5.0 cm3

Click to predict properties on the Chemicalize site


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