ChemSpider 2D Image | 3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(dicyclohexylacetyl)-L-alanine | C37H51N5O7

3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(dicyclohexylacetyl)-L-alanine

  • Molecular FormulaC37H51N5O7
  • Average mass677.830 Da
  • Monoisotopic mass677.378845 Da
  • ChemSpider ID9818011

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Pyrrolidinecarboxylic acid, 4-[2-[[(2S)-2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(2-pyridinylamino)methyl]-, 1-(phenylmethyl) ester, (2S,4R)- [ACD/Index Name]
3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(dicyclohexylacetyl)-L-alanin [German] [ACD/IUPAC Name]
3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(dicyclohexylacetyl)-L-alanine [ACD/IUPAC Name]
3-{[2-({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)méthyl]-3-pyrrolidinyl}oxy)acétyl]amino}-N-(2,2-dicyclohexylacétyl)-L-alanine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 922.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 511.5±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 183.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 8.32
ACD/KOC (pH 5.5): 30.63
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 159 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 536.3±5.0 cm3

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