ChemSpider 2D Image | N-{(2S)-2-[Benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]propanoyl}-L-prolinamide | C31H36N4O5

N-{(2S)-2-[Benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]propanoyl}-L-prolinamide

  • Molecular FormulaC31H36N4O5
  • Average mass544.641 Da
  • Monoisotopic mass544.268555 Da
  • ChemSpider ID116185

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-Pyrrolidinecarboxamide, N-[(2S)-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]-2-[methyl(phenylmethyl)amino]-1-oxopropyl]-, (2S)- [ACD/Index Name]
N-{(2S)-2-[Benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]propanoyl}-L-prolinamid [German] [ACD/IUPAC Name]
N-{(2S)-2-[Benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]propanoyl}-L-prolinamide [ACD/IUPAC Name]
N-{(2S)-2-[Benzyl(méthyl)amino]-3-[4,4-dihydroxy-1-(1H-indol-3-ylcarbonyl)-2-cyclohexén-1-yl]propanoyl}-L-prolinamide [French] [ACD/IUPAC Name]
131948-41-9 [RN]
4-HIPT
4-Hydroxy-1-(1H-indol-3-ylcarbonyl)prolyl-N-(phenylmethyl)-N-methyl-tyrosineamide
4-HYDROXY-1-(1H-INDOL-3-YLCARBONYL)PROLYL-N-BENZYL-N-METHYL-TYROSINEAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.9±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 151.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 61.55
Polar Surface Area: 135 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 412.4±3.0 cm3

Click to predict properties on the Chemicalize site


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