ChemSpider 2D Image | (2R,4S,5S)-N-[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-methylbutanoyl]-L-alanyl}amino)-2-methyl-6-phenylhexanamide | C33H48N4O6

(2R,4S,5S)-N-[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-methylbutanoyl]-L-alanyl}amino)-2-methyl-6-phenylhexanamide

  • Molecular FormulaC33H48N4O6
  • Average mass596.757 Da
  • Monoisotopic mass596.357361 Da
  • ChemSpider ID23172897

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4S,5S)-N-[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-methylbutanoyl]-L-alanyl}amino)-2-methyl-6-phenylhexanamid [German] [ACD/IUPAC Name]
(2R,4S,5S)-N-[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-methylbutanoyl]-L-alanyl}amino)-2-methyl-6-phenylhexanamide [ACD/IUPAC Name]
(2R,4S,5S)-N-[(2S)-1-(Benzylamino)-3-méthyl-1-oxo-2-butanyl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-méthylbutanoyl]-L-alanyl}amino)-2-méthyl-6-phénylhexanamide [French] [ACD/IUPAC Name]
(2R,4S,5S)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-5-({N-[(2S)-2-hydroxy-3-methylbutanoyl]-L-alanyl}amino)-2-methyl-6-phenylhexanamide
Benzenehexanamide, γ-hydroxy-δ-[[(2S)-2-[[(2S)-2-hydroxy-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-α-methyl-N-[(1S)-2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]-, (αR,γS,d eltaS)- [ACD/Index Name]
benzenehexanamide, γ-hydroxy-δ-[[(2S)-2-[[(2S)-2-hydroxy-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-α-methyl-N-[(1S)-2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]-, (αR,γS,δS)-
(S)-4-(S)-Hydroxy-5-[(S)-2-((S)-2-hydroxy-3-methyl-butyrylamino)-propionylamino]-2-methyl-6-phenyl-hexanoic acid ((S)-1-benzylcarbamoyl-2-methyl-propyl)-amide
CHEMBL316181
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL316181/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 933.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.2±3.0 kJ/mol
Flash Point: 518.1±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 165.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.49
ACD/KOC (pH 5.5): 709.11
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.49
ACD/KOC (pH 7.4): 709.11
Polar Surface Area: 157 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 518.3±3.0 cm3

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