ChemSpider 2D Image | (2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboximidic acid (non-preferred name) | C30H42N4O4

(2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboximidic acid (non-preferred name)

  • Molecular FormulaC30H42N4O4
  • Average mass522.679 Da
  • Monoisotopic mass522.320618 Da
  • ChemSpider ID35031833

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazincarboximidsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2R)-1-[(2S,4R,5Z)-4-Benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboximidic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2R)-1-[(2S,4R,5Z)-4-benzyl-2,5-dihydroxy-5-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]imino}pentyl]-N-(2-méthyl-2-propanyl)-2-pipérazinecarboximidique (non-preferred name) [French] [ACD/IUPAC Name]
(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid
Metabolite M6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 415.6±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 147.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.38
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.00
Polar Surface Area: 121 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 417.6±7.0 cm3

Click to predict properties on the Chemicalize site


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