ChemSpider 2D Image | Icatibant | C59H90N20O12S

Icatibant

  • Molecular FormulaC59H90N20O12S
  • Average mass1303.538 Da
  • Monoisotopic mass1302.676758 Da
  • ChemSpider ID28533221

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,3aS,7aS)-N-[(2S)-1-Amino-5-carbamimidamido-1-oxo-2-pentanyl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl ]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isochinolinyl}carbonyl)octahydro-1H-indol-2-carb oxamid [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-N-[(2S)-1-Amino-5-carbamimidamido-1-oxo-2-pentanyl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl ]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indole-2-car boxamide [ACD/IUPAC Name]
(2S,3aS,7aS)-N-[(2S)-1-Amino-5-carbamimidamido-1-oxo-2-pentanyl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[2-({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentano yl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acétyl]amino}-3-(2-thiényl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tétrahydro-3-isoquinoléinyl}carbonyl)octahydro-1H-indole-2- carboxamide [French] [ACD/IUPAC Name]
Icatibant [INN] [Wiki]
(2S,3aS,7aS)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl
(2S,3aS,7aS)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}carbonyl)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)octahydro-1H-indole-2-carboxamide
130308-48-4 [RN]
boxamide
D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2α,3aβ,7aβ)-octahydro-1H-indole-2-carbonyl-L-arginineH-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg-OH
  • Miscellaneous

    • Chemical Class:

      A ten-membered synthetic oligopeptide consisting of <stereo>D</stereo>-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, <stereo>D</stereo>-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antag onist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. ChEBI CHEBI:68556

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 330.2±0.5 cm3
#H bond acceptors: 32
#H bond donors: 23
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -9.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 550 Å2
Polarizability: 130.9±0.5 10-24cm3
Surface Tension: 78.0±7.0 dyne/cm
Molar Volume: 813.8±7.0 cm3

Click to predict properties on the Chemicalize site


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