ChemSpider 2D Image | Ethyl (2S)-2-[(4aS,5R)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]-1,3-dioxohexahydro-1H-pyrido[1,2-c]pyrimidin-2(3H)-yl]-3-phenylpropanoate | C35H43N5O7

Ethyl (2S)-2-[(4aS,5R)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]-1,3-dioxohexahydro-1H-pyrido[1,2-c]pyrimidin-2(3H)-yl]-3-phenylpropanoate

  • Molecular FormulaC35H43N5O7
  • Average mass645.745 Da
  • Monoisotopic mass645.316223 Da
  • ChemSpider ID9279353

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-[(4aS,5R)-5-[(N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]-1,3-dioxohexahydro-1H-pyrido[1,2-c]pyrimidin-2(3H)-yl]-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrido[1,2-c]pyrimidine-2(3H)-acetic acid, 5-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexahydro-1,3-dioxo-α-(phenylmethyl)-, ethyl ester, (αS,4aS,5 R)- [ACD/Index Name]
Ethyl (2S)-2-[(4aS,5R)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]-1,3-dioxohexahydro-1H-pyrido[1,2-c]pyrimidin-2(3H)-yl]-3-phenylpropanoate [ACD/IUPAC Name]
Ethyl-(2S)-2-[(4aS,5R)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tryptophyl)amino]-1,3-dioxohexahydro-1H-pyrido[1,2-c]pyrimidin-2(3H)-yl]-3-phenylpropanoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2114082/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.60
ACD/KOC (pH 5.5): 3891.75
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.43
ACD/KOC (pH 7.4): 3890.84
Polar Surface Area: 150 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 492.1±5.0 cm3

Click to predict properties on the Chemicalize site


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