ChemSpider 2D Image | beta,beta,1-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide | C29H44N4O4

β,β,1-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide

  • Molecular FormulaC29H44N4O4
  • Average mass512.684 Da
  • Monoisotopic mass512.336243 Da
  • ChemSpider ID9905659

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Valinamide, β,β,1-trimethyl-L-tryptophyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl]-N,3-dimethyl- [ACD/Index Name]
β,β,1-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamid [German] [ACD/IUPAC Name]
β,β,1-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide [ACD/IUPAC Name]
β,β,1-Triméthyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-méthyl-4-hexén-3-yl]-N,3-diméthyl-L-valinamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462824/
N-16 desmethylhemiasterlin
β,β,1-trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 733.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.6±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 146.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 28.71
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 10.19
Polar Surface Area: 118 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 456.0±7.0 cm3

Click to predict properties on the Chemicalize site


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