ChemSpider 2D Image | N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-6-(Ethylamino)-1-Methyl-1,3,4,5-Tetrahydro-2,1-Benzothiazepine-8-Carboxamide 2,2-Dioxide | C31H40N4O5S

N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-6-(Ethylamino)-1-Methyl-1,3,4,5-Tetrahydro-2,1-Benzothiazepine-8-Carboxamide 2,2-Dioxide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID25058673
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2,1-Benzothiazepine-8-carboxamide, 6-(ethylamino)-1,3,4,5-tetrahydro-N-[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 6-(éthylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}-1-méthyl-1,3,4,5-tétrahydro-2,1-benzothiazépine-8-carboxamide [French] [ACD/IUPAC Name]
6-(Ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepin-8-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
6-(Ethylamino)-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide [ACD/IUPAC Name]
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-6-(Ethylamino)-1-Methyl-1,3,4,5-Tetrahydro-2,1-Benzothiazepine-8-Carboxamide 2,2-Dioxide
ZY3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 65.37
ACD/KOC (pH 7.4): 356.52
Polar Surface Area: 128 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 466.4±3.0 cm3

Click to predict properties on the Chemicalize site






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