ChemSpider 2D Image | Dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazino)-1,1':3',1''-terphenyl-4,4''-dicarboxylate | C32H34N4O6S

Dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazino)-1,1':3',1''-terphenyl-4,4''-dicarboxylate

  • Molecular FormulaC32H34N4O6S
  • Average mass602.701 Da
  • Monoisotopic mass602.219910 Da
  • ChemSpider ID35034011
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid, 2'-[2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]hydrazinyl]-, dimethyl ester [ACD/Index Name]
2'-(2-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}hydrazino)-1,1':3',1''-terphényl-4,4''-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazino)-1,1':3',1''-terphenyl-4,4''-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazino)-1,1':3',1''-terphenyl-4,4''-dicarboxylat [German] [ACD/IUPAC Name]
Methyl 4-(2-{5-[(3as,4s,6ar)-2-Oxo-Hexahydro-1h- Thieno[3,4-D]imidazolidin-4-Yl]pentanehydrazido}-3- [4-(Methoxycarbonyl)phenyl]phenyl)benzoate
LH3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 806.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 441.3±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 164.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3031.94
ACD/KOC (pH 5.5): 10809.53
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3031.98
ACD/KOC (pH 7.4): 10809.70
Polar Surface Area: 160 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 474.2±3.0 cm3

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