ChemSpider 2D Image | O-Acetyl-N-[(2S)-1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-methyl-1-oxo-2-butanyl]-Nalpha-{[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}tyrosinamide | C39H38N4O8

O-Acetyl-N-[(2S)-1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-methyl-1-oxo-2-butanyl]-Nα-{[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}tyrosinamide

  • Molecular FormulaC39H38N4O8
  • Average mass690.741 Da
  • Monoisotopic mass690.268982 Da
  • ChemSpider ID121924026

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1H-Isoindole-5-carboxamide, N-[1-[[4-(acetyloxy)phenyl]methyl]-2-[[(1S)-1-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-methylpropyl]amino]-2-oxoethyl]-2-(2-furanylmethyl)-2,3-dihydro-1,3-dioxo- [ACD/Index Name]
O-Acetyl-N-[(2S)-1-(3,4-dihydro-2(1H)-isochinolinyl)-3-methyl-1-oxo-2-butanyl]-Nα-{[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}tyrosinamid [German] [ACD/IUPAC Name]
O-Acétyl-N-[(2S)-1-(3,4-dihydro-2(1H)-isoquinoléinyl)-3-méthyl-1-oxo-2-butanyl]-Nα-{[2-(2-furylméthyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}tyrosinamide [French] [ACD/IUPAC Name]
O-Acetyl-N-[(2S)-1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-methyl-1-oxo-2-butanyl]-Nα-{[2-(2-furylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}tyrosinamide [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: 932.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 517.9±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 184.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1530.50
ACD/KOC (pH 5.5): 6626.77
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1530.49
ACD/KOC (pH 7.4): 6626.70
Polar Surface Area: 155 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 522.0±3.0 cm3

Click to predict properties on the Chemicalize site


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