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Search term: FRACPXUHUTXLCX-CGBRIMPHSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Methyl-2-propanyl {1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-3-cyclopropyl-1-oxo-2-propanyl]-2-oxo-1,2-dihydro-3-pyridinyl}carbamate | C31H41N5O7

2-Methyl-2-propanyl {1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-3-cyclopropyl-1-oxo-2-propanyl]-2-oxo-1,2-dihydro-3-pyridinyl}carbamate

  • Molecular FormulaC31H41N5O7
  • Average mass595.687 Da
  • Monoisotopic mass595.300598 Da
  • ChemSpider ID88294383

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{1-[(2S)-1-({(2S,3R)-4-(Benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-3-cyclopropyl-1-oxo-2-propanyl]-2-oxo-1,2-dihydro-3-pyridinyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-3-cyclopropyl-1-oxo-2-propanyl]-2-oxo-1,2-dihydro-3-pyridinyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-2-butanyl}amino)-3-cyclopropyl-1-oxo-2-propanyl]-2-oxo-1,2-dihydro-3-pyridinyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[(1S)-1-(cyclopropylmethyl)-2-[[(1S,2R)-2-hydroxy-3-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-3-[(phenylmethyl)amino]propyl]amino]-2-oxoethyl]-1,2-dihydro-2-oxo-3-pyridinyl]-, 1,1- dimethylethyl ester [ACD/Index Name]
tert-butyl {1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl}carbamate
tert-butyl N-{1-[(1S)-1-{[(1R,2S)-1-(benzylcarbamoyl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-cyclopropylethyl]-2-oxopyridin-3-yl}carbamate
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. ChEBI CHEBI:147409

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

Density: 1.3±0.1 g/cm3
Boiling Point: 923.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.8±3.0 kJ/mol
Flash Point: 512.6±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 158.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/KOC (pH 5.5): 202.05
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.12
ACD/KOC (pH 7.4): 192.26
Polar Surface Area: 166 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 453.9±5.0 cm3

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