ChemSpider 2D Image | [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE | C35H43N3O8

[5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE

  • Molecular FormulaC35H43N3O8
  • Average mass633.731 Da
  • Monoisotopic mass633.304993 Da
  • ChemSpider ID392980

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexandiamid [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexanediamide [ACD/IUPAC Name]
(2R,3R,4R,5R)-2,5-Bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]-N'-[(2S)-3-méthyl-1-(méthylamino)-1-oxo-2-butanyl]hexanediamide [French] [ACD/IUPAC Name]
[5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE
(2R,3R,4R,5R)-N-[(1S)-2-Methyl-1-(N-methylcarbamoyl)propyl]-N'-((1S,2R)-2-hydroxyindanyl)-2,5-bis(phenylmethoxy)-3,4-dihydroxyhexane-1,6-diamide
BEC
INHIBITOR BEA388
symmetric/asymmetric inhibitor 3

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

AIDS109283 [DBID]
AIDS-109283 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 974.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.8±3.0 kJ/mol
Flash Point: 543.4±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 682.64
ACD/KOC (pH 5.5): 3715.69
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 682.63
ACD/KOC (pH 7.4): 3715.64
Polar Surface Area: 166 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 487.0±5.0 cm3

Click to predict properties on the Chemicalize site


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