ChemSpider 2D Image | (2S)-2-({[(3aS,7aS)-1-({2-[(2S)-2-{[(2S)-2-({[({(4R)-1-[(1-{2-({(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}amino)-5-[(diaminomethylene)amino]pentanoyl}-2-pyrrolidinyl)carbonyl]-4-hydroxy-2-pyrr olidinyl}carbonyl)amino]acetyl}amino)-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]p entanoic acid | C59H89N19O13S

(2S)-2-({[(3aS,7aS)-1-({2-[(2S)-2-{[(2S)-2-({[({(4R)-1-[(1-{2-({(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}amino)-5-[(diaminomethylene)amino]pentanoyl}-2-pyrrolidinyl)carbonyl]-4-hydroxy-2-pyrr olidinyl}carbonyl)amino]acetyl}amino)-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]p entanoic acid

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID64461

  • defined stereocentres - 7 of 12 defined stereocentres

More details:

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

(2S)-2-({[(3aS,7aS)-1-({2-[(2S)-2-{[(2S)-2-({[({(4R)-1-[(1-{2-({(2R)-2-Amino-5-[(diaminomethylen)amino]pentanoyl}amino)-5-[(diaminomethylen)amino]pentanoyl}-2-pyrrolidinyl)carbonyl]-4-hydroxy-2-pyrrol idinyl}carbonyl)amino]acetyl}amino)-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isochinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylen)amino]pent ansäure [German] [ACD/IUPAC Name]
(2S)-2-({[(3aS,7aS)-1-({2-[(2S)-2-{[(2S)-2-({[({(4R)-1-[(1-{2-({(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}amino)-5-[(diaminomethylene)amino]pentanoyl}-2-pyrrolidinyl)carbonyl]-4-hydroxy-2-pyrr olidinyl}carbonyl)amino]acetyl}amino)-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]p entanoic acid [ACD/IUPAC Name]
Acide (2S)-2-({[(3aS,7aS)-1-({2-[(2S)-2-{[(2S)-2-({2-[({(4R)-1-[(1-{2-({(2R)-2-amino-5-[(diaminométhylène)amino]pentanoyl}amino)-5-[(diaminométhylène)amino]pentanoyl}-2-pyrrolidinyl)carbonyl]-4-hydrox y-2-pyrrolidinyl}carbonyl)amino]acétyl}amino)-3-(2-thiényl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tétrahydro-3-isoquinoléinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminométhylèn e)amino]pentanoïque [French] [ACD/IUPAC Name]
(2S)-2-{[(3aS,7aS)-1-({2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-[(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid
(2S)-2-{[(3aS,7aS)-1-{2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-y
Firazyr
HOE140
Icatibant [INN] [Wiki]
JE049
L-Arginine, 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-

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

HOE 140 [DBID]

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: 1.742
Molar Refractivity: 329.2±0.5 cm3
#H bond acceptors: 32
#H bond donors: 22
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -8.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 552 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


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