ChemSpider 2D Image | (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid | C51H63N11O12S2

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid

  • Molecular FormulaC51H63N11O12S2
  • Average mass1086.242 Da
  • Monoisotopic mass1085.409912 Da
  • ChemSpider ID8460586

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Cysteinyl-L-histidyl-L-isoleucyl-L-tyrosyl-L-α-asparagyl-L-tryptophyl-L-phenylalanyl-L-cystein [German] [ACD/IUPAC Name]
L-Cystéinyl-L-histidyl-L-isoleucyl-L-tyrosyl-L-α-aspartyl-L-tryptophyl-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: 1563.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 254.7±3.0 kJ/mol
Flash Point: 899.4±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 283.9±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 5.18
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability: 112.5±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 781.9±3.0 cm3

Click to predict properties on the Chemicalize site


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