ChemSpider 2D Image | [(3R)-2-{[(2R,5S)-1-{[(2R)-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phenylpyrrolidin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid (non-preferred name) | C36H39N3O6

[(3R)-2-{[(2R,5S)-1-{[(2R)-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phenylpyrrolidin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid (non-preferred name)

  • Molecular FormulaC36H39N3O6
  • Average mass609.711 Da
  • Monoisotopic mass609.283875 Da
  • ChemSpider ID23187693

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3R)-2-{[(2R,5S)-1-{[(2R)-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phenylpyrrolidin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid (non-preferred name)
[(3R)-2-{[(2R,5S)-1-{[(2R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phenyl-2-pyrrolidinyl]carbonyl}-1,2,3,4-tetrahydro-3-isochinolinyl]essigsäure (non-preferred nam e) [German] [ACD/IUPAC Name]
[(3R)-2-{[(2R,5S)-1-{[(2R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phenyl-2-pyrrolidinyl]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]acetic acid (non-preferred na me) [ACD/IUPAC Name]
3-Isoquinolineacetic acid, 2-[[(2R,5S)-1-[[(2R)-1-[(1,1-dimethylethoxy)carbonyl]-2,3-dihydro-1H-indol-2-yl]carbonyl]-5-phenyl-2-pyrrolidinyl]carbonyl]-1,2,3,4-tetrahydro-, (3R)- [ACD/Index Name]
Acide [(3R)-2-{[(2R,5S)-1-{[(2R)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2,3-dihydro-1H-indol-2-yl]carbonyl}-5-phényl-2-pyrrolidinyl]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinyl]acétique (non-preferre d name) [French] [ACD/IUPAC Name]
(R)-2-[(2R,5S)-2-((R)-3-Carboxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-phenyl-pyrrolidine-1-carbonyl]-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL408803/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 453.9±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 166.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 731.13
ACD/KOC (pH 5.5): 2028.17
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 11.49
ACD/KOC (pH 7.4): 31.88
Polar Surface Area: 107 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 474.9±3.0 cm3

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