ChemSpider 2D Image | N-(2-{[3-(4-Hydroxy-3,5-diiodophenyl)propanoyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | C21H28I2N4O4S

N-(2-{[3-(4-Hydroxy-3,5-diiodophenyl)propanoyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

  • Molecular FormulaC21H28I2N4O4S
  • Average mass686.345 Da
  • Monoisotopic mass685.992065 Da
  • ChemSpider ID75712

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-[2-[[3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropyl]amino]ethyl]-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
N-(2-{[3-(4-Hydroxy-3,5-diiodophenyl)propanoyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide [ACD/IUPAC Name]
N-(2-{[3-(4-Hydroxy-3,5-diiodophényl)propanoyl]amino}éthyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanamide [French] [ACD/IUPAC Name]
N-(2-{[3-(4-Hydroxy-3,5-diiodphenyl)propanoyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamid [German] [ACD/IUPAC Name]
111790-42-2 [RN]
1H-Thieno(3,4-d)imidazole-4-pentanamide, hexahydro-N-(2-((3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropyl)amino)ethyl)-2-oxo-, (3aS-(3aα,4β,6aα))-
5-[(3AS,4S,6AR)-2-OXO-HEXAHYDROTHIENO[3,4-D]IMIDAZOLIDIN-4-YL]-N-{2-[3-(4-HYDROXY-3,5-DIIODOPHENYL)PROPANAMIDO]ETHYL}PENTANAMIDE
Baeihpp
Biotinylamidoethyl-3-(3,5-diiodo-4-hydroxyphenyl)propionamide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 857.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 472.3±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.19
ACD/KOC (pH 5.5): 1020.22
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 41.50
ACD/KOC (pH 7.4): 374.03
Polar Surface Area: 145 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 395.8±3.0 cm3

Click to predict properties on the Chemicalize site


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