Found 1 result

Search term: NAJHRSPELCBBQS-VNTITPCMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-[(2,6-Dichlorobenzoyl)amino]-N-({2-[(4-methylphenyl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl}carbonyl)-L-phenylalanine | C31H31Cl2N3O6S

4-[(2,6-Dichlorobenzoyl)amino]-N-({2-[(4-methylphenyl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl}carbonyl)-L-phenylalanine

  • Molecular FormulaC31H31Cl2N3O6S
  • Average mass644.565 Da
  • Monoisotopic mass643.131042 Da
  • ChemSpider ID23226692

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

4-[(2,6-Dichlorbenzoyl)amino]-N-({2-[(4-methylphenyl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl}carbonyl)-L-phenylalanin [German] [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzoyl)amino]-N-({2-[(4-methylphenyl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl}carbonyl)-L-phenylalanine [ACD/IUPAC Name]
4-[(2,6-Dichlorobenzoyl)amino]-N-({2-[(4-méthylphényl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl}carbonyl)-L-phénylalanine [French] [ACD/IUPAC Name]
L-Phenylalanine, 4-[(2,6-dichlorobenzoyl)amino]-N-[[2-[(4-methylphenyl)sulfonyl]-2-azabicyclo[2.2.2]oct-3-yl]carbonyl]- [ACD/Index Name]
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[2-(toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid
CHEMBL345656
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345656/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 163.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 14.02
ACD/KOC (pH 5.5): 51.95
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 141 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 449.1±3.0 cm3

Click to predict properties on the Chemicalize site


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