ChemSpider 2D Image | (2S)-2-[[(2S,3aS,7aS)-1-[(1R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]3,4-dihydro-1H-isoquinoline-1-carbonyl]2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid | C59H89N19O13S

(2S)-2-[[(2S,3aS,7aS)-1-[(1R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]3,4-dihydro-1H-isoquinoline-1-carbonyl]2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID8504511

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S)-2-({[(2S,3aS,7aS)-1-({(1R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-{[(2S)-1-{(2S)-2-({(2R)-2-Amino-5-[(diaminomethylen)amino]pentanoyl}amino)-5-[(diaminomethylen)amino]pentanoyl}-2-pyrrolidinyl]carbony l}-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-1-isochinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diami nomethylen)amino]pentansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-({[(2S,3aS,7aS)-1-({(1R)-2-[(2S)-2-{[(2S)-2-{[2-({[(2S,4R)-1-{[(2S)-1-{(2S)-2-({(2R)-2-amino-5-[(diaminométhylène)amino]pentanoyl}amino)-5-[(diaminométhylène)amino]pentanoyl}-2-pyrrolidin yl]carbonyl}-4-hydroxy-2-pyrrolidinyl]carbonyl}amino)acétyl]amino}-3-(2-thiényl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tétrahydro-1-isoquinoléinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino )-5-[(diaminométhylène)amino]pentanoïque [French] [ACD/IUPAC Name]

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: -1.10
ACD/LogD (pH 5.5): -8.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.40
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


Advertisement