ChemSpider 2D Image | (6S,9S,17S)-1-[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-Amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]-9-(hydroxymethyl)-12-imino-17- {[(3aS,7aS)-octahydro-1H-indol-2-ylcarbonyl][(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]amino}-1,4,7,10-tetraoxo-6-(2-thienylmethyl)-2,5,8,11,13-pentaazaoctadecan-18-oic acid (non-preferred name) | C59H89N19O13S

(6S,9S,17S)-1-[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-Amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]-9-(hydroxymethyl)-12-imino-17- {[(3aS,7aS)-octahydro-1H-indol-2-ylcarbonyl][(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]amino}-1,4,7,10-tetraoxo-6-(2-thienylmethyl)-2,5,8,11,13-pentaazaoctadecan-18-oic acid (non-preferred name)

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID58170789

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(6S,9S,17S)-1-[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-Amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]-9-(hydroxymethyl)-12-imino-17- {[(3aS,7aS)-octahydro-1H-indol-2-ylcarbonyl][(3R)-1,2,3,4-tetrahydro-3-isochinolinylcarbonyl]amino}-1,4,7,10-tetraoxo-6-(2-thienylmethyl)-2,5,8,11,13-pentaazaoctadecan-18-säure (non-preferred name) [German] [ACD/IUPAC Name]
(6S,9S,17S)-1-[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-Amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]-9-(hydroxymethyl)-12-imino-17- {[(3aS,7aS)-octahydro-1H-indol-2-ylcarbonyl][(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]amino}-1,4,7,10-tetraoxo-6-(2-thienylmethyl)-2,5,8,11,13-pentaazaoctadecan-18-oic acid (non-preferred name) [ACD/IUPAC Name]
Acide (6S,9S,17S)-1-[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]-2-pyrrolidinyl}carbonyl)-4-hydroxy-2-pyrrolidinyl]-9-(hydroxyméthyl)-12-imi no-17-{[(3aS,7aS)-octahydro-1H-indol-2-ylcarbonyl][(3R)-1,2,3,4-tétrahydro-3-isoquinoléinylcarbonyl]amino}-1,4,7,10-tétraoxo-6-(2-thiénylméthyl)-2,5,8,11,13-pentaazaoctadécan-18-oïque (non-preferred n ame) [French] [ACD/IUPAC Name]
L-Serinamide, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-N-[[[(4S)-4-carboxy-4-[[[(3aS,7aS)-octahydro-1H-indol-2-yl]carbonyl][[(3R)-1,2,3,4-tetrahydro-3-isoquino linyl]carbonyl]amino]butyl]amino]iminomethyl]- [ACD/Index Name]
130308-48-4 [RN]
Icatibant [INN] [Wiki]
Nw-(((S)-2-(2-((2S,4R)-1-(D-arginyl-L-arginyl-L-prolyl)-4-hydroxypyrrolidine-2-carboxamido)acetamido)-3-(thiophen-2-yl)propanoyl)-L-seryl)-N2-((3aS,7aS)-octahydro-1H-indole-2-carbonyl)-N2-((R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-arginine

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: 1.741
Molar Refractivity: 329.4±0.5 cm3
#H bond acceptors: 32
#H bond donors: 22
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -11.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 539 Å2
Polarizability: 130.6±0.5 10-24cm3
Surface Tension: 76.6±7.0 dyne/cm
Molar Volume: 816.2±7.0 cm3

Click to predict properties on the Chemicalize site


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