ChemSpider 2D Image | (4R,5S)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | C17H27N3O5S

(4R,5S)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC17H27N3O5S
  • Average mass385.478 Da
  • Monoisotopic mass385.167145 Da
  • ChemSpider ID26327093

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5S)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
(4R,5S)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
(4r,5s)-3-{[(3s,5s)-5-(Dimethylcarbamoyl)pyrrolidin-3-Yl]sulfanyl}-5-[(2s,3r)-3-Hydroxy-1-Oxobutan-2-Yl]-4-Methyl-4,5-Dihydro-1h-Pyrrole-2-Carboxylic Acid
1H-Pyrrole-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4,5-dihydro-4-methyl-, (4R,5S)- [ACD/Index Name]
Acide (4R,5S)-3-{[(3S,5S)-5-(diméthylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-méthyl-4,5-dihydro-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
(2s,3r,4s)-4-{[(3s,5s)-5-(Dimethylcarbamoyl)pyrrolidin-3-Yl]sulfanyl}-2-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-3-Methyl-3,4-Dihydro-2h-Pyrrole-5-Carboxylic Acid
DWZ

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 322.9±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 289.0±5.0 cm3

Click to predict properties on the Chemicalize site


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