ChemSpider 2D Image | N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide | C35H48N6O8

N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide

  • Molecular FormulaC35H48N6O8
  • Average mass680.791 Da
  • Monoisotopic mass680.353333 Da
  • ChemSpider ID4883311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER
L-Leucinamide, N-[(5-methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]- [ACD/Index Name]
N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamid [German] [ACD/IUPAC Name]
N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide [ACD/IUPAC Name]
N-[(5-Méthyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-pentén-2-yl}-L-leucinamide [French] [ACD/IUPAC Name]
3IH
884650-98-0 [RN]
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Inhibitor N3
More...
  • Miscellaneous

    • Chemical Class:

      A tripeptide resulting from the formal condensation of the carboxy group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl (2E,4S)-4-(L-leucylamino)-5-[(3S)-2- oxopyrrolidin-3-yl]pent-2-enoate. It is an inhibitor of the main protease of SARS-CoV-2. ChEBI CHEBI:39900

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

Density: 1.2±0.1 g/cm3
Boiling Point: 990.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 553.0±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 180.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 140.56
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.04
ACD/KOC (pH 7.4): 140.56
Polar Surface Area: 198 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 570.8±3.0 cm3

Click to predict properties on the Chemicalize site


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