ChemSpider 2D Image | Methyl N-{(4R,5R)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate | C29H47N5O7

Methyl N-{(4R,5R)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate

  • Molecular FormulaC29H47N5O7
  • Average mass577.713 Da
  • Monoisotopic mass577.347534 Da
  • ChemSpider ID23166107

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

L-Valine, N-[(4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-4-hydroxy-1-oxo-6-phenylhexyl]-L-valyl-, methyl ester [ACD/Index Name]
Methyl N-{(4R,5R)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate [ACD/IUPAC Name]
Methyl-N-{(4R,5R)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinat [German] [ACD/IUPAC Name]
N-{(4R,5R)-5-[(L-Alanyl-L-alanyl)amino]-4-hydroxy-6-phénylhexanoyl}-L-valyl-L-valinate de méthyle [French] [ACD/IUPAC Name]
methyl 2-[1-[4-[1-[1-amino-(1S)-ethylcarboxamido]-(1S)-ethylcarboxamido]-3-hydroxy-5-phenyl-(3R,4R)-pentylcarboxamido]-2-methyl-(1S)-propylcarboxamido]-3-methyl-(2S)-butanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 897.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.8±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 154.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.95
Polar Surface Area: 189 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 500.3±3.0 cm3

Click to predict properties on the Chemicalize site


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