ChemSpider 2D Image | N-({(1R,4S,7S,13S,19S,22R,27R,30S,33S,36S,39S,42S,45S,52R)-22-Amino-4,13,19-tris(4-aminobutyl)-42-(3-carbamimidamidopropyl)-30-(carboxymethyl)-33-(4-hydroxybenzyl)-45-(hydroxymethyl)-39-isobutyl-7-met
hyl-36-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,54-pentadecaoxo-24,25,49,50-tetrathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,53-pentadecaazabicyclo[25.20.7]tetrapentacont-52-yl
}carbonyl)-L-threonylglycyl-N-[(4R,7S,13S,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]
-L-serinamide | C102H172N36O32S7

N-({(1R,4S,7S,13S,19S,22R,27R,30S,33S,36S,39S,42S,45S,52R)-22-Amino-4,13,19-tris(4-aminobutyl)-42-(3-carbamimidamidopropyl)-30-(carboxymethyl)-33-(4-hydroxybenzyl)-45-(hydroxymethyl)-39-isobutyl-7-met hyl-36-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,54-pentadecaoxo-24,25,49,50-tetrathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,53-pentadecaazabicyclo[25.20.7]tetrapentacont-52-yl }carbonyl)-L-threonylglycyl-N-[(4R,7S,13S,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl] -L-serinamide

  • Molecular FormulaC102H172N36O32S7
  • Average mass2639.134 Da
  • Monoisotopic mass2637.098389 Da
  • ChemSpider ID90663490
  • defined stereocentres - 22 of 22 defined stereocentres


More details:






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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 642.1±0.5 cm3
#H bond acceptors: 68
#H bond donors: 50
#Freely Rotating Bonds: 48
#Rule of 5 Violations: 3
ACD/LogP: -14.80
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: 1311 Å2
Polarizability: 254.5±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 1643.8±7.0 cm3

Click to predict properties on the Chemicalize site






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