ChemSpider 2D Image | N-{[2,2-Dimethyl-3-(L-tyrosyl)-1,3-thiazolidin-4-yl]carbonyl}-D-phenylalanyl-D-phenylalaninamide | C33H39N5O5S

N-{[2,2-Dimethyl-3-(L-tyrosyl)-1,3-thiazolidin-4-yl]carbonyl}-D-phenylalanyl-D-phenylalaninamide

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID23207335

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

D-Phenylalaninamide, N-[[3-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2,2-dimethyl-4-thiazolidinyl]carbonyl]-D-phenylalanyl- [ACD/Index Name]
N-{[2,2-Dimethyl-3-(L-tyrosyl)-1,3-thiazolidin-4-yl]carbonyl}-D-phenylalanyl-D-phenylalaninamid [German] [ACD/IUPAC Name]
N-{[2,2-Dimethyl-3-(L-tyrosyl)-1,3-thiazolidin-4-yl]carbonyl}-D-phenylalanyl-D-phenylalaninamide [ACD/IUPAC Name]
N-{[2,2-Diméthyl-3-(L-tyrosyl)-1,3-thiazolidin-4-yl]carbonyl}-D-phénylalanyl-D-phénylalaninamide [French] [ACD/IUPAC Name]
3-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-2,2-dimethyl-thiazolidine-4-carboxylic acid [1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide
CHEMBL338572
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338572/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 990.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.4±3.0 kJ/mol
Flash Point: 552.8±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.46
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 16.91
ACD/KOC (pH 7.4): 174.32
Polar Surface Area: 193 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 480.1±3.0 cm3

Click to predict properties on the Chemicalize site


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