ChemSpider 2D Image | N-Allyl-N~2~-{(2R)-2-benzyl-5-[1-(4-bromobenzyl)-2-{(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoyl}hydrazino]-2-hydroxypentanoyl}-3-methyl-L-valinamide | C36H52BrN5O6

N-Allyl-N2-{(2R)-2-benzyl-5-[1-(4-bromobenzyl)-2-{(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoyl}hydrazino]-2-hydroxypentanoyl}-3-methyl-L-valinamide

  • Molecular FormulaC36H52BrN5O6
  • Average mass730.732 Da
  • Monoisotopic mass729.310059 Da
  • ChemSpider ID35035886
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Butanoic acid, 2-[(methoxycarbonyl)amino]-3,3-dimethyl-, 2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(1S)-2,2-dimethyl-1-[(2-propen-1-ylamino)carbonyl]propyl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]hy drazide, (2S)- [ACD/Index Name]
Methyl N-[(2s)-1-[2-[(4-Bromophenyl)methyl]-2-[(4r)-5-[[(2s)-3,3-Dimethyl-1-Oxidanylidene-1-(Prop-2-Enylamino)butan-2-Yl]amino]-4-Oxidanyl-5-Oxidanylidene-4-(Phenylmethyl)pentyl]hydrazinyl]-3,3-Dimethyl-1-Oxidanylidene-Butan-2-Yl]carbamate
N-Allyl-N2-{(2R)-2-benzyl-5-[1-(4-brombenzyl)-2-{(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoyl}hydrazino]-2-hydroxypentanoyl}-3-methyl-L-valinamid [German] [ACD/IUPAC Name]
N-Allyl-N2-{(2R)-2-benzyl-5-[1-(4-bromobenzyl)-2-{(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoyl}hydrazino]-2-hydroxypentanoyl}-3-methyl-L-valinamide [ACD/IUPAC Name]
N-Allyl-N2-{(2R)-2-benzyl-5-[1-(4-bromobenzyl)-2-{(2S)-2-[(méthoxycarbonyl)amino]-3,3-diméthylbutanoyl}hydrazino]-2-hydroxypentanoyl}-3-méthyl-L-valinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 190.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16388.48
ACD/KOC (pH 5.5): 36144.76
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16389.50
ACD/KOC (pH 7.4): 36146.98
Polar Surface Area: 149 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 593.1±3.0 cm3

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