ChemSpider 2D Image | compound 1 [PMID: 10498202] | C44H40BrCl2N3O8

compound 1 [PMID: 10498202]

  • Molecular FormulaC44H40BrCl2N3O8
  • Average mass889.614 Da
  • Monoisotopic mass887.137573 Da
  • ChemSpider ID8051802

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Brom-N-[(2S,3S)-4-{[2-(2,4-dichlorphenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)-2-butanyl]-4,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
2-Bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)-2-butanyl]-4,5-dimethoxybenzamide [ACD/IUPAC Name]
2-Bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophényl)éthyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phénoxyphényl)-2-butanyl]-4,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
2H-Isoindole-2-propanamide, N-[(2S,3S)-3-[(2-bromo-4,5-dimethoxybenzoyl)amino]-2-hydroxy-4-(3-phenoxyphenyl)butyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
compound 1 [PMID: 10498202]
2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-ethyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-amino}-2-hydroxy-1-(3-phenoxy-benzyl)-propyl]-4,5-dimethoxy-benzamide
2-Bromo-N-[(1S,3S)-3-{[2-(2,4-dichloro-phenyl)-ethyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-amino}-2-hydroxy-1-(3-phenoxy-benzyl)-propyl]-4,5-dimethoxy-benzamide
2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-[3-(phenoxy)phenyl]butan-2-yl]-4,5-dimethoxybenzamide
2S1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS346005 [DBID]
AIDS-346005 [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: 955.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.7±3.0 kJ/mol
Flash Point: 531.7±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 224.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 9.92
ACD/LogD (pH 5.5): 9.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5918992.50
ACD/LogD (pH 7.4): 9.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5918934.00
Polar Surface Area: 135 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 623.2±3.0 cm3

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