ChemSpider 2D Image | (3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]-5-[(4-bromobenzyl)oxy]-4-[(3,3-diphenylpropanoyl)amino]-3-hydroxypentanamide | C36H45BrN4O6

(3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]-5-[(4-bromobenzyl)oxy]-4-[(3,3-diphenylpropanoyl)amino]-3-hydroxypentanamide

  • Molecular FormulaC36H45BrN4O6
  • Average mass709.670 Da
  • Monoisotopic mass708.252258 Da
  • ChemSpider ID5021700

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]-5-[(4-brombenzyl)oxy]-4-[(3,3-diphenylpropanoyl)amino]-3-hydroxypentanamid [German] [ACD/IUPAC Name]
(3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]-5-[(4-bromobenzyl)oxy]-4-[(3,3-diphenylpropanoyl)amino]-3-hydroxypentanamide [ACD/IUPAC Name]
(3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-méthyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]-5-[(4-bromobenzyl)oxy]-4-[(3,3-diphénylpropanoyl)amino]-3-hydroxypentanamide [French] [ACD/IUPAC Name]
(3S,4S)-N-[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxopentan-2-yl]amino}-1-oxopropan-2-yl]-5-[(4-bromobenzyl)oxy]-4-[(3,3-diphenylpropanoyl)amino]-3-hydroxypentanamide (non-preferred name)
(2S,4S)-5-(4-Bromo-benzyloxy)-4-(3,3-diphenyl-propionylamino)-3-hydroxy-pentanoic acid [1-((S)-(S)-1-carbamoyl-3-methyl-butylcarbamoyl)-ethyl]-amide
Statine-like inhibitor 29

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

Density: 1.3±0.1 g/cm3
Boiling Point: 994.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.0±3.0 kJ/mol
Flash Point: 555.4±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 184.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 808.50
ACD/KOC (pH 5.5): 4194.10
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 808.49
ACD/KOC (pH 7.4): 4194.10
Polar Surface Area: 160 Å2
Polarizability: 73.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 551.4±3.0 cm3

Click to predict properties on the Chemicalize site


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