ChemSpider 2D Image | (2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoic acid | C50H80N14O14S

(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoic acid

  • Molecular FormulaC50H80N14O14S
  • Average mass1133.321 Da
  • Monoisotopic mass1132.569946 Da
  • ChemSpider ID8460704

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

L-Methionyl-N5-(diaminomethylen)-L-ornithyl-L-prolyl-L-leucyl-L-threonyl-L-tryptophyl-L-glutaminyl-L-threonyl-L-threonin [German] [ACD/IUPAC Name]
L-Méthionyl-N5-(diaminométhylène)-L-ornithyl-L-prolyl-L-leucyl-L-thréonyl-L-tryptophyl-L-glutaminyl-L-thréonyl-L-thréonine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 283.1±0.5 cm3
#H bond acceptors: 28
#H bond donors: 20
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -5.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 497 Å2
Polarizability: 112.2±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 759.1±7.0 cm3

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