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Search term: C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (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 | C17H27N3O5S

(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

  • Molecular FormulaC17H27N3O5S
  • Average mass385.478 Da
  • Monoisotopic mass385.167145 Da
  • ChemSpider ID25060162

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3R,4S)-4-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3-methyl-3,4-dihydro-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3R,4S)-4-{[(3S,5S)-5-(Dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid [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
2H-Pyrrole-5-carboxylic acid, 4-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3,4-dihydro-3-methyl-, (2S,3R,4S)- [ACD/Index Name]
Acide (2S,3R,4S)-4-{[(3S,5S)-5-(diméthylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3-méthyl-3,4-dihydro-2H-pyrrole-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -3.10
ACD/LogD (pH 5.5): -4.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 266.8±7.0 cm3

Click to predict properties on the Chemicalize site


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