ChemSpider 2D Image | (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca
rboxamide | C37H55ClN8O5

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide

  • Molecular FormulaC37H55ClN8O5
  • Average mass727.336 Da
  • Monoisotopic mass726.398376 Da
  • ChemSpider ID392588
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chlor-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazincarb oxamid [German] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-méthylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-méthyl-1-pipérazinyl)-2-pyrazinyl]carbonyl}-N-(2-méthyl-2-propanyl)-2-pipérazineca rboxamide [French] [ACD/IUPAC Name]
3IN
n-[2(s)-cyclopentyl-1(r)-hydroxy-3(r)methyl]-5-[(2(s)-tertiary-butylamino-carbonyl)-4-(n1-(2)-(n-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethyl-pentanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 961.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 535.2±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 196.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 52.75
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 49.89
ACD/KOC (pH 7.4): 551.51
Polar Surface Area: 154 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 555.7±5.0 cm3

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