ChemSpider 2D Image | (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(2-sulfanylbenzyl)-2-piperazinecarboxamide | C37H48N4O4S

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(2-sulfanylbenzyl)-2-piperazinecarboxamide

  • Molecular FormulaC37H48N4O4S
  • Average mass644.866 Da
  • Monoisotopic mass644.339600 Da
  • ChemSpider ID23199728

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(2-sulfanylbenzyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(2-sulfanylbenzyl)-2-piperazinecarboxamide [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-5-oxopentyl]-N-(2-méthyl-2-propanyl)-4-(2-sulfanylbenzyl)-2-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(2-sulfanylbenzyl)piperazine-2-carboxamide (non-preferred name)
(S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-4-(2-mercapto-benzyl)-piperazine-2-carboxylic acid tert-butylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 894.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.2±3.0 kJ/mol
Flash Point: 494.7±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 186.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 357.00
ACD/KOC (pH 5.5): 1680.54
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 183.49
ACD/KOC (pH 7.4): 863.78
Polar Surface Area: 144 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 511.7±5.0 cm3

Click to predict properties on the Chemicalize site


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