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ChemSpider 2D Image | 3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(mesitylcarbonyl)-L-alanine | C33H39N5O7

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

  • Molecular FormulaC33H39N5O7
  • Average mass617.692 Da
  • Monoisotopic mass617.284973 Da
  • ChemSpider ID23287864

  • 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-[(2,4,6-trimethylbenzoyl)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-(mesitylcarbonyl)-L-alanin [German] [ACD/IUPAC Name]
3-{[({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl}oxy)acetyl]amino}-N-(mesitylcarbonyl)-L-alanine [ACD/IUPAC Name]
3-{[({(3R,5S)-1-[(benzyloxy)carbonyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl}oxy)acetyl]amino}-N-(2,4,6-trimethylbenzoyl)-L-alanine
3-{[2-({(3R,5S)-1-[(Benzyloxy)carbonyl]-5-[(2-pyridinylamino)méthyl]-3-pyrrolidinyl}oxy)acétyl]amino}-N-(mésitylcarbonyl)-L-alanine [French] [ACD/IUPAC Name]
2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoylamino)-ethylcarbamoyl]-methoxy}-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CHEMBL396743
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL396743/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 844.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.4±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 166.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.17
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 468.4±5.0 cm3

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