ChemSpider 2D Image | (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid | C51H63N11O12S2

(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

  • Molecular FormulaC51H63N11O12S2
  • Average mass1086.242 Da
  • Monoisotopic mass1085.409912 Da
  • ChemSpider ID8209690

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Cysteinyl-L-prolyl-L-tryptophylglycyl-L-seryl-L-tryptophyl-L-threonyl-L-phenylalanyl-L-cystein [German] [ACD/IUPAC Name]
L-Cystéinyl-L-prolyl-L-tryptophylglycyl-L-séryl-L-tryptophyl-L-thréonyl-L-phénylalanyl-L-cystéine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1574.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 256.8±3.0 kJ/mol
Flash Point: 905.9±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 284.7±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 3.60
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 437 Å2
Polarizability: 112.9±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 764.8±3.0 cm3

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