ChemSpider 2D Image | N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-(4R)-N-(2-aminoethyl)-4-(2-naphthylmethoxy)-D-prolinamide | C42H49N5O6

N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-(4R)-N-(2-aminoethyl)-4-(2-naphthylmethoxy)-D-prolinamide

  • Molecular FormulaC42H49N5O6
  • Average mass719.868 Da
  • Monoisotopic mass719.368286 Da
  • ChemSpider ID10020821

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

D-Prolinamide, N-[[(3S)-2-[(1,1-dimethylethoxy)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]-D-phenylalanyl-N-(2-aminoethyl)-4-(2-naphthalenylmethoxy)-, (4R)- [ACD/Index Name]
N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}-D-phenylalanyl-(4R)-N-(2-aminoethyl)-4-(2-naphthylmethoxy)-D-prolinamid [German] [ACD/IUPAC Name]
N-{[(3S)-2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}-D-phénylalanyl-(4R)-N-(2-aminoéthyl)-4-(2-naphtylméthoxy)-D-prolinamide [French] [ACD/IUPAC Name]
N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-(4R)-N-(2-aminoethyl)-4-(2-naphthylmethoxy)-D-prolinamide [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: 967.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 539.2±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 204.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 5.62
ACD/KOC (pH 5.5): 19.22
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 214.34
ACD/KOC (pH 7.4): 732.91
Polar Surface Area: 143 Å2
Polarizability: 81.2±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 560.1±5.0 cm3

Click to predict properties on the Chemicalize site


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