ChemSpider 2D Image | N~2~-{[(2R)-1-{[(3R)-2-{N-[(2S)-2-{[2-({[(2S,4R)-1-{N~2~-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]-L-arginyl-L-prolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethyliden e]amino}-1-hydroxy-3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}octahydro-1H-indol-2-yl](hydroxy)methylene}-L-arginine | C59H89N19O13S

N2-{[(2R)-1-{[(3R)-2-{N-[(2S)-2-{[2-({[(2S,4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]-L-arginyl-L-prolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethyliden e]amino}-1-hydroxy-3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}octahydro-1H-indol-2-yl](hydroxy)methylene}-L-arginine

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID57261823

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

N2-{[(2R)-1-{[(3R)-2-{N-[(2S)-2-{[2-({[(2S,4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentyliden]-L-arginyl-L-prolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylen}amino)-1-hydroxyethyliden]a ; mino}-1-hydroxy-3-(2-thienyl)propyliden]-L-seryl}-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}octahydro-1H-indol-2-yl](hydroxy)methylen}-L-arginin [German] [ACD/IUPAC Name]
N2-{[(2R)-1-{[(3R)-2-{N-[(2S)-2-{[2-({[(2S,4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidène]-L-arginyl-L-prolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)méthylène}amino)-1-hydroxyéthylidèn ; e]amino}-1-hydroxy-3-(2-thiényl)propylidène]-L-séryl}-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}octahydro-1H-indol-2-yl](hydroxy)méthylène}-L-arginine [French] [ACD/IUPAC Name]
N2-{[(2R)-1-{[(3R)-2-{N-[(2S)-2-{[2-({[(2S,4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]-L-arginyl-L-prolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethyliden ; e]amino}-1-hydroxy-3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}octahydro-1H-indol-2-yl](hydroxy)methylene}-L-arginine [ACD/IUPAC Name]
138614-30-9 [RN]
BRADYKININ B2 ANTAGONIST HOE-140
hoe-140 (icatibant)
MFCD17215585

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 1443.2±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 231.1±3.0 kJ/mol
    Flash Point: 826.6±37.1 °C
    Index of Refraction: 1.742
    Molar Refractivity: 329.2±0.5 cm3
    #H bond acceptors: 32
    #H bond donors: 22
    #Freely Rotating Bonds: 33
    #Rule of 5 Violations: 3
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -6.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 562 Å2
    Polarizability: 130.5±0.5 10-24cm3
    Surface Tension: 77.6±7.0 dyne/cm
    Molar Volume: 814.3±7.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement