ChemSpider 2D Image | 3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}benzamide | C31H40N4O5S

3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}benzamide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID23313501

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}benzamid [German] [ACD/IUPAC Name]
3-(1,1-Dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}benzamide [ACD/IUPAC Name]
3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}benzamide
3-(1,1-Dioxydo-1,2-thiazinan-2-yl)-5-(éthylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(ethylamino)-N-[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]-5-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427719/
hydroxy ethylamine (HEA), 16
N-[(1S,2R)-1-benzyl-2-hydroxy-3-(3-methoxy-benzylamino)-propyl]-3-(1,1-dioxo-1λ*6*-[1,2]thiazinan-2-yl)-5-ethylamino-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 21.27
ACD/KOC (pH 7.4): 146.21
Polar Surface Area: 128 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 463.1±3.0 cm3

Click to predict properties on the Chemicalize site


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