ChemSpider 2D Image | 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-(2a,3ab,7ab)-octahydro-1H-indole-2-carbonyl-L-arginine | C59H89N19O13S

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-(2a,3ab,7ab)-octahydro-1H-indole-2-carbonyl-L-arginine

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID16736634
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(2S)-2-({[(3aS,7aS)-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-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-carbamimidamidopentansäure ( non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-({[(3aS,7aS)-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-pyrrol idinyl]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-carbamimidamidopentanoic aci d [ACD/IUPAC Name]
(2S)-2-({[(3aS,7aS)-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-indol-2-yl]carbonyl}amino)-5-carbamimidamidopentanoic acid (non-preferred name)
130308-48-4 [RN]
138614-30-9 [RN]
Acide (2S)-2-({[(3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[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)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-carbamimidamidopent anoïque [French] [ACD/IUPAC Name]
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-(2a,3ab,7ab)-octahydro-1H-indole-2-carbonyl-L-arginine

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

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: 33
#Rule of 5 Violations: 3
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -8.76
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: 544 Å2
Polarizability: 130.5±0.5 10-24cm3
Surface Tension: 77.6±7.0 dyne/cm
Molar Volume: 814.3±7.0 cm3

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