ChemSpider 2D Image | 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid | C96H153N31O25

2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid

  • Molecular FormulaC96H153N31O25
  • Average mass2141.435 Da
  • Monoisotopic mass2140.165283 Da
  • ChemSpider ID26329330
  • defined stereocentres - 19 of 19 defined stereocentres


More details:






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

2-[[(2s)-2,6-Bis[[(2s)-2,6-Bis[[(2r)-2-[[(2r,3r)-2-[[(2r)-2-Amino-5-Carbamimidamido-Pentanoyl]amino]-3-Hydroxy-Butanoyl]amino]-3-(4-Hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic Acid
X12

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 536.4±0.5 cm3
#H bond acceptors: 56
#H bond donors: 48
#Freely Rotating Bonds: 75
#Rule of 5 Violations: 3
ACD/LogP: -7.11
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 987 Å2
Polarizability: 212.6±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 1429.6±7.0 cm3

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