ChemSpider 2D Image | (2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-2,8-bis(4-{[bis(ethylamino)methylene]amino}butyl)-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl-23-(1-
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 | C80H113ClN18O13

(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-2,8-bis(4-{[bis(ethylamino)methylene]amino}butyl)-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl-23-(1- 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 FormulaC80H113ClN18O13
  • Average mass1570.319 Da
  • Monoisotopic mass1568.842285 Da
  • ChemSpider ID16736620
  • 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-[(2S,5S,8R,11S,14S,17R,20R,23R)-2,8-bis(4-{[bis(ethylamino)methylen]amino}butyl)-20-(4-chlorbenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl-23-(1-na phthylmethyl)-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-[(2S,5S,8R,11S,14S,17R,20R,23R)-2,8-bis(4-{[bis(ethylamino)methylene]amino}butyl)-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl-23-(1- 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-[(2S,5S,8R,11S,14S,17R,20R,23R)-2,8-bis(4-{[bis(éthylamino)méthylène]amino}butyl)-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxyméthyl)-5-isobutyl-23-(1- 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]
124904-93-4 [RN]
Ganirelix [INN]
Ganirelix acetate [JAN] [USAN]
N-Acetyl-3-(1-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(bis(ethylamino)methylene)-D-lysyl-L-leucyl-N6-(bis(ethylamino)methylene)-L-lysyl-L-prolyl-D-

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 424.9±0.5 cm3
#H bond acceptors: 31
#H bond donors: 17
#Freely Rotating Bonds: 48
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 451 Å2
Polarizability: 168.4±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 1190.8±7.0 cm3

Click to predict properties on the Chemicalize site





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