ChemSpider 2D Image | 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER | C32H51N5O5

2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER

  • Molecular FormulaC32H51N5O5
  • Average mass585.778 Da
  • Monoisotopic mass585.389038 Da
  • ChemSpider ID4883372

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
L-Valine, N-[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-amino-1-oxopropyl]amino]ethyl]-2,3,6,7-tetrahydro-3-(phenylmethyl)-1H-azepin-1-yl]-1-oxopropyl]-L-valyl-, methyl ester [ACD/Index Name]
Methyl N-[(2S)-2-{(3R)-5-[(1S)-1-(L-alanylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydro-1H-azepin-1-yl}propanoyl]-L-valyl-L-valinate [ACD/IUPAC Name]
Methyl-N-[(2S)-2-{(3R)-5-[(1S)-1-(L-alanylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydro-1H-azepin-1-yl}propanoyl]-L-valyl-L-valinat [German] [ACD/IUPAC Name]
N-[(2S)-2-{(3R)-5-[(1S)-1-(L-Alanylamino)éthyl]-3-benzyl-2,3,6,7-tétrahydro-1H-azépin-1-yl}propanoyl]-L-valyl-L-valinate de méthyle [French] [ACD/IUPAC Name]
GAN
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506279/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 777.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 423.9±32.9 °C
Index of Refraction: 1.530
Molar Refractivity: 163.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 30.18
ACD/KOC (pH 7.4): 262.01
Polar Surface Area: 143 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 530.5±3.0 cm3

Click to predict properties on the Chemicalize site


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