ChemSpider 2D Image | 5-[(2-{[5-(3,5-Difluorophenoxy)-3-hydroxy-4-({3-[methyl(methylsulfonyl)amino]-5-[(1-phenylethyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-methylbutanoyl)amino]isophthalic acid | C42H45F2N5O12S

5-[(2-{[5-(3,5-Difluorophenoxy)-3-hydroxy-4-({3-[methyl(methylsulfonyl)amino]-5-[(1-phenylethyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-methylbutanoyl)amino]isophthalic acid

  • Molecular FormulaC42H45F2N5O12S
  • Average mass881.895 Da
  • Monoisotopic mass881.275330 Da
  • ChemSpider ID24711301

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-[(2-{[5-(3,5-Difluorophenoxy)-3-hydroxy-4-({3-[methyl(methylsulfonyl)amino]-5-[(1-phenylethyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-methylbutanoyl)amino]isophthalic acid [ACD/IUPAC Name]
5-[(2-{[5-(3,5-Difluorphenoxy)-3-hydroxy-4-({3-[methyl(methylsulfonyl)amino]-5-[(1-phenylethyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-methylbutanoyl)amino]isophthalsäure [German] [ACD/IUPAC Name]
Acide 5-[(2-{[5-(3,5-difluorophénoxy)-3-hydroxy-4-({3-[méthyl(méthylsulfonyl)amino]-5-[(1-phényléthyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-méthylbutanoyl)amino]isophtalique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500876/

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

757 [DBID]

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: 1.619
Molar Refractivity: 218.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 5.51
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 86.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 623.5±3.0 cm3

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