ChemSpider 2D Image | Nalpha-{[(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-{[2-methoxy-4-(methylsulfanyl)benzoyl]amino}cyclohexyl]carbonyl}-D-tryptophanamide | C27H32N4O7S

Nα-{[(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-{[2-methoxy-4-(methylsulfanyl)benzoyl]amino}cyclohexyl]carbonyl}-D-tryptophanamide

  • Molecular FormulaC27H32N4O7S
  • Average mass556.631 Da
  • Monoisotopic mass556.199158 Da
  • ChemSpider ID10056887

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Indole-3-propanamide, α-[[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[2-methoxy-4-(methylthio)benzoyl]amino]cyclohexyl]carbonyl]amino]-, (αR)- [ACD/Index Name]
Nα-{[(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-{[2-methoxy-4-(methylsulfanyl)benzoyl]amino}cyclohexyl]carbonyl}-D-tryptophanamid [German] [ACD/IUPAC Name]
Nα-{[(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-{[2-methoxy-4-(methylsulfanyl)benzoyl]amino}cyclohexyl]carbonyl}-D-tryptophanamide [ACD/IUPAC Name]
Nα-{[(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-{[2-méthoxy-4-(méthylsulfanyl)benzoyl]amino}cyclohexyl]carbonyl}-D-tryptophaneamide [French] [ACD/IUPAC Name]

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

ZINC04221857 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 941.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.5±3.0 kJ/mol
Flash Point: 523.0±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.91
ACD/KOC (pH 5.5): 108.69
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.91
ACD/KOC (pH 7.4): 108.69
Polar Surface Area: 212 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 378.5±5.0 cm3

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