Found 1 result

Search term: CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide | C30H54N6O8S

N2-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide

  • Molecular FormulaC30H54N6O8S
  • Average mass658.850 Da
  • Monoisotopic mass658.372375 Da
  • ChemSpider ID5022691

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Carbamic acid, N-[(1R)-2-[[(1S,2S,4R)-2-hydroxy-4-methyl-5-[[(1S)-2-methyl-1-[[(2-methylpropyl)amino]carbonyl]propyl]amino]-1-(2-methylpropyl)-5-oxopentyl]amino]-1-[(methylsulfonyl)methyl]-2-oxoethyl] -, (3,5-dimethyl-1H-pyrazol-1-yl)methyl ester [ACD/Index Name]
N2-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamid [German] [ACD/IUPAC Name]
N2-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide [ACD/IUPAC Name]
N2-[(2R,4S,5S)-5-{[N-{[(3,5-Diméthyl-1H-pyrazol-1-yl)méthoxy]carbonyl}-3-(méthylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-diméthyloctanoyl]-N-isobutyl-L-valinamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448008/
pyrazole-bearing inhibitor 5
ZPQ

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

Density: 1.3±0.1 g/cm3
Boiling Point: 939.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.3±3.0 kJ/mol
Flash Point: 522.2±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 171.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.95
ACD/KOC (pH 5.5): 285.65
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.86
ACD/KOC (pH 7.4): 284.30
Polar Surface Area: 206 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 524.7±7.0 cm3

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