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Search term: WSQJERGTYUHNMQ-ACXWPOHUSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Methyl-2-propanyl 4-({(2S,3S)-1-[(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(4-methoxyphenyl)carbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-1-piperidinecarboxylate | C36H49N5O9

2-Methyl-2-propanyl 4-({(2S,3S)-1-[(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(4-methoxyphenyl)carbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-1-piperidinecarboxylate

  • Molecular FormulaC36H49N5O9
  • Average mass695.802 Da
  • Monoisotopic mass695.353027 Da
  • ChemSpider ID26607492

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Piperidinecarboxylic acid, 4-[[[(1S,2S)-1-[[(3S)-3,4-dihydro-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[[(4-methoxyphenyl)amino]carbonyl]-2(1H)-isoquinolinyl]carbonyl]-2-methylbutyl]amino]carbonyl]-, 1,1-d imethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-({(2S,3S)-1-[(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(4-methoxyphenyl)carbamoyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-({(2S,3S)-1-[(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(4-methoxyphenyl)carbamoyl]-3,4-dihydro-2(1H)-isochinolinyl]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-({(2S,3S)-1-[(3S)-7-[2-(Hydroxyamino)-2-oxoéthoxy]-3-[(4-méthoxyphényl)carbamoyl]-3,4-dihydro-2(1H)-isoquinoléinyl]-3-méthyl-1-oxo-2-pentanyl}carbamoyl)-1-pipéridinecarboxylate de 2-méthyl-2-propany le [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1798003/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 184.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.73
ACD/KOC (pH 5.5): 820.83
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.23
ACD/KOC (pH 7.4): 805.94
Polar Surface Area: 176 Å2
Polarizability: 73.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 551.6±3.0 cm3

Click to predict properties on the Chemicalize site


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