ChemSpider 2D Image | (3s,5s,7s)-N-[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]-1-adamantanecarboxamide | C27H44N4O3S

(3s,5s,7s)-N-[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]-1-adamantanecarboxamide

  • Molecular FormulaC27H44N4O3S
  • Average mass504.728 Da
  • Monoisotopic mass504.313416 Da
  • ChemSpider ID26326045
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3s,5s,7s)-N-[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
(3s,5s,7s)-N-[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
(3s,5s,7s)-N-[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-2-oxo-N-[6-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]hexyl]-, (3aS,4S,6aR)- [ACD/Index Name]
A6B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 823.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 451.6±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 139.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 438.43
ACD/KOC (pH 5.5): 2708.16
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 438.43
ACD/KOC (pH 7.4): 2708.16
Polar Surface Area: 125 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 432.3±3.0 cm3

Click to predict properties on the Chemicalize site






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