ChemSpider 2D Image | (2S,4S)-1-[(2S)-5-guanidino-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid | C23H36N6O5S

(2S,4S)-1-[(2S)-5-guanidino-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid

  • Molecular FormulaC23H36N6O5S
  • Average mass508.634 Da
  • Monoisotopic mass508.246796 Da
  • ChemSpider ID24539953

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,4S)-1-((2S)-5-guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid
(2S,4S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
(2S,4S)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid
(2S,4S)-Argatroban
189264-03-7 [RN]
189264-04-8 [RN]
2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, (2R,4S)-
Argatroban [INN] [JAN] [Wiki]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 777.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.6±3.0 kJ/mol
    Flash Point: 423.8±35.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 129.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 3
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 186 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 345.7±7.0 cm3

    Click to predict properties on the Chemicalize site


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