ChemSpider 2D Image | 5-({(2S)-2-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-alpha-methyl-D-tryptophyl)amino]-3-phenylpropyl}amino)-5-oxopentanoic acid | C37H46N4O6

5-({(2S)-2-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-3-phenylpropyl}amino)-5-oxopentanoic acid

  • Molecular FormulaC37H46N4O6
  • Average mass642.784 Da
  • Monoisotopic mass642.341736 Da
  • ChemSpider ID23210633

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

5-({(2S)-2-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-3-phenylpropyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-({(2S)-2-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-3-phenylpropyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
5-({(2S)-2-[(α-methyl-N-{[(1r,3r,5R,7R)-tricyclo[3.3.1.13,7]dec-2-yloxy]carbonyl}-D-tryptophyl)amino]-3-phenylpropyl}amino)-5-oxopentanoic acid
Acide 5-({(2S)-2-[(N-{[(1r,3r,5R,7R)-adamantan-2-yloxy]carbonyl}-α-méthyl-D-tryptophyl)amino]-3-phénylpropyl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-3-phenylpropyl]amino]-5-oxo- [ACD/Index Name]
4-{2-[2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propylcarbamoyl}-butyric acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL341281/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 958.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.2±3.0 kJ/mol
Flash Point: 533.6±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 548.17
ACD/KOC (pH 5.5): 1753.23
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 8.64
ACD/KOC (pH 7.4): 27.63
Polar Surface Area: 150 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 496.1±5.0 cm3

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