ChemSpider 2D Image | (2s,3r,4s)-4-({(3s,5s)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-Yl}sulfanyl)-2-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-3-Methyl-3,4-Dihydro-2h-Pyrrole-5-Carboxylic Acid | C22H27N3O7S

(2s,3r,4s)-4-({(3s,5s)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-Yl}sulfanyl)-2-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-3-Methyl-3,4-Dihydro-2h-Pyrrole-5-Carboxylic Acid

  • Molecular FormulaC22H27N3O7S
  • Average mass477.531 Da
  • Monoisotopic mass477.156982 Da
  • ChemSpider ID25056958

  • 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-[(3-Carboxyphenyl)carbamoyl]-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-[(3-Carboxyphenyl)carbamoyl]-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-[(3-Carboxyphenyl)carbamoyl]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-[[(3-carboxyphenyl)amino]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-[(3-carboxyphényl)carbamoyl]-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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 308.7±7.0 cm3

Click to predict properties on the Chemicalize site


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