Found 1 result

Search term: C[C@@H](O)[C@@H](C=O)[C@@H]1NC(C(O)=O)=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc2cccc(c2)C(O)=O)[C@@H]1C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (4r,5s)-3-({(3s,5s)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-Yl}sulfanyl)-5-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-4-Methyl-4,5-Dihydro-1h-Pyrrole-2-Carboxylic Acid | C22H27N3O7S

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

  • Molecular FormulaC22H27N3O7S
  • Average mass477.531 Da
  • Monoisotopic mass477.156982 Da
  • ChemSpider ID25060883

  • 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-[(3-Carboxyphenyl)carbamoyl]-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-[(3-Carboxyphenyl)carbamoyl]-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-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-Yl}sulfanyl)-5-[(1s,2r)-1-Formyl-2-Hydroxypropyl]-4-Methyl-4,5-Dihydro-1h-Pyrrole-2-Carboxylic Acid
1H-Pyrrole-2-carboxylic acid, 3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]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-[(3-carboxyphényl)carbamoyl]-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]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 792.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 432.9±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 326.3±5.0 cm3

Click to predict properties on the Chemicalize site


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