ChemSpider 2D Image | (2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2R,5S,8R,11R,14S,17S,20S,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl
-23-(2-naphthylmethyl)-4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide | C70H92ClN17O14

(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2R,5S,8R,11R,14S,17S,20S,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl -23-(2-naphthylmethyl)-4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide

  • Molecular FormulaC70H92ClN17O14
  • Average mass1431.038 Da
  • Monoisotopic mass1429.669800 Da
  • ChemSpider ID27472956
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2R,5S,8R,11R,14S,17S,20S,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorbenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl- 23-(2-naphthylmethyl)-4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2R,5S,8R,11R,14S,17S,20S,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl -23-(2-naphthylmethyl)-4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2R,5S,8R,11R,14S,17S,20S,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxyméthyl)-5-isobutyl -23-(2-naphtylméthyl)-4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylméthyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
120287-85-6 [RN]
Cetrorelix Acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 373.9±0.5 cm3
#H bond acceptors: 31
#H bond donors: 20
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 3
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 496 Å2
Polarizability: 148.2±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 1003.4±7.0 cm3

Click to predict properties on the Chemicalize site






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