ChemSpider 2D Image | N-{(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxyacetamide | C33H44N4O4S

N-{(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxyacetamide

  • Molecular FormulaC33H44N4O4S
  • Average mass592.792 Da
  • Monoisotopic mass592.308350 Da
  • ChemSpider ID28662515

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Acetamide, N-[(1S,2R)-3-[[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-[2H]pyrano[2,3-b]pyridin]-4'-yl]amino]-2-hydroxy-1-[[3-(4-methyl-2-thiazolyl)phenyl]methyl]propyl]-2-methoxy - [ACD/Index Name]
N-{(2S,3R)-4-{[(4'S)-6'-(2,2-Dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxyacetamide [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2030.98
ACD/KOC (pH 5.5): 5538.90
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7515.81
ACD/KOC (pH 7.4): 20497.14
Polar Surface Area: 134 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 477.6±5.0 cm3

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