ChemSpider 2D Image | (4S)-N-{4-[(2S,5S,8R,11R,14R)-2-({(2R)-1-{[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxo-2-propanyl]carbamoyl}-1-pyrrolidinyl]-6-(isopropylamino)-1-oxo-2-hexanyl]amino}-4-(~2~H_3_)methyl-1-oxo(4,5,5,5- ~2~H_4_)-2-pentanyl]amino}-3-[4-(carbamoylamino)phenyl]-1-oxo-2-propanyl}carbamoyl)-11-(4-chlorobenzyl)-5-(hydroxymethyl)-14-(2-naphthylmethyl)-4,7,10,13,16-pentaoxo-8-(3-pyridinylmethyl)-3,6,9,12,15- pentaazaheptadec-1-yl]phenyl}-2,6-dioxohexahydro-4-pyrimidinecarboxamide (non-preferred name) | C82H96D7ClN18O16

(4S)-N-{4-[(2S,5S,8R,11R,14R)-2-({(2R)-1-{[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxo-2-propanyl]carbamoyl}-1-pyrrolidinyl]-6-(isopropylamino)-1-oxo-2-hexanyl]amino}-4-(2H3)methyl-1-oxo(4,5,5,5- 2H4)-2-pentanyl]amino}-3-[4-(carbamoylamino)phenyl]-1-oxo-2-propanyl}carbamoyl)-11-(4-chlorobenzyl)-5-(hydroxymethyl)-14-(2-naphthylmethyl)-4,7,10,13,16-pentaoxo-8-(3-pyridinylmethyl)-3,6,9,12,15- pentaazaheptadec-1-yl]phenyl}-2,6-dioxohexahydro-4-pyrimidinecarboxamide (non-preferred name)

  • Molecular FormulaC82H96D7ClN18O16
  • Average mass1639.302 Da
  • Monoisotopic mass1637.792725 Da
  • ChemSpider ID115010924

  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 432.8±0.3 cm3
#H bond acceptors: 34
#H bond donors: 19
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 4.45
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 513 Å2
Polarizability: 171.6±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 1231.3±3.0 cm3

Click to predict properties on the Chemicalize site


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