ChemSpider 2D Image | (2S)-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-(1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxypropanamide | C33H44N4O4S

(2S)-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-(1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxypropanamide

  • Molecular FormulaC33H44N4O4S
  • Average mass592.792 Da
  • Monoisotopic mass592.308350 Da
  • ChemSpider ID28664328

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-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-(1,3-thiazol-2-yl)phenyl]-2-butanyl}-2-methoxypropanamide [ACD/IUPAC Name]
Propanamide, 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-(2-thiazolyl)phenyl]methyl]propyl]-2-methoxy-, (2S) - [ACD/Index 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: 1.611
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 6577.89
ACD/KOC (pH 5.5): 12873.99
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24160.28
ACD/KOC (pH 7.4): 47285.60
Polar Surface Area: 134 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 478.7±5.0 cm3

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