ChemSpider 2D Image | compound 2 [PMID: 22911925] | C33H44N4O4S

compound 2 [PMID: 22911925]

  • Molecular FormulaC33H44N4O4S
  • Average mass592.792 Da
  • Monoisotopic mass592.308350 Da
  • ChemSpider ID28663069

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-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]
compound 2 [PMID: 22911925]
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-, (2R) - [ACD/Index Name]
(2R)-N-[(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
(2R)‐N‐[(2S,3R)‐4‐{[(4'S)‐6'‐(2,2‐dimethylpropyl)‐3',4'‐dihydrospiro[cyclobutane‐1,2'‐pyrano[2,3‐b]pyridine]‐4'‐yl]amino}‐3‐hydroxy‐1‐[3‐(1,3‐thiazol‐2‐yl)phenyl]butan‐2‐yl]‐2‐methoxypropanamide
(2r)-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]butan-2-Yl}-2-Methoxypropanamide
0K9
compound 37 [PMID: 22468684]

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: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1223.78
ACD/KOC (pH 5.5): 3862.88
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4494.87
ACD/KOC (pH 7.4): 14188.19
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

Click to predict properties on the Chemicalize site


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