ChemSpider 2D Image | Abarelix | C72H95ClN14O14

Abarelix

  • Molecular FormulaC72H95ClN14O14
  • Average mass1416.063 Da
  • Monoisotopic mass1414.684082 Da
  • ChemSpider ID10482301
  • defined stereocentres - 10 of 10 defined stereocentres


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

(2R)-N1-[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxo-2-propanyl]carbamoyl}-1-pyrrolidinyl]-6-(isopropylamino)-1-oxo-2-hexanyl]amino}-4-methyl-1-oxo-2-pentanyl]-2-{[(2S,5S,8R,11R,14R)-11-(4-chlorben zyl)-2-(4-hydroxybenzyl)-5-(hydroxymethyl)-3-methyl-14-(2-naphthylmethyl)-4,7,10,13,16-pentaoxo-8-(3-pyridinylmethyl)-3,6,9,12,15-pentaazaheptadecan-1-oyl]amino}succinamid [German] [ACD/IUPAC Name]
(2R)-N1-[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxo-2-propanyl]carbamoyl}-1-pyrrolidinyl]-6-(isopropylamino)-1-oxo-2-hexanyl]amino}-4-methyl-1-oxo-2-pentanyl]-2-{[(2S,5S,8R,11R,14R)-11-(4-chlorobe nzyl)-2-(4-hydroxybenzyl)-5-(hydroxymethyl)-3-methyl-14-(2-naphthylmethyl)-4,7,10,13,16-pentaoxo-8-(3-pyridinylmethyl)-3,6,9,12,15-pentaazaheptadecan-1-oyl]amino}succinamide [ACD/IUPAC Name]
(2R)-N1-[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxo-2-propanyl]carbamoyl}-1-pyrrolidinyl]-6-(isopropylamino)-1-oxo-2-hexanyl]amino}-4-méthyl-1-oxo-2-pentanyl]-2-{[(2S,5S,8R,11R,14R)-11-(4-chlorobe nzyl)-2-(4-hydroxybenzyl)-5-(hydroxyméthyl)-3-méthyl-14-(2-naphtylméthyl)-4,7,10,13,16-pentaoxo-8-(3-pyridinylméthyl)-3,6,9,12,15-pentaazaheptadecan-1-oyl]amino}succinamide [French] [ACD/IUPAC Name]
(2R)-N1-[(2S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-Amino-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-6-(isopropylamino)-1-oxohexan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-2-{[(2S,5S,8R,11R,14R)-11-(4-chlorobenzyl)-2-(4-hydroxybenzyl)-5-(hydroxymethyl)-3-methyl-14-(2-naphthylmethyl)-4,7,10,13,16-pentaoxo-8-(pyridin-3-ylmethyl)-3,6,9,12,15-pentaazaheptadecan-1-oyl]amino}succinamide (non-preferred name)
183552-38-7 [RN]
abarelix [Spanish] [INN]
abarélix [French] [INN]
abarelixum [Latin] [INN]
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Nα-Me-Tyr]-D-Asn-Leu-ILys-Pro-DAla-NH2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PPI 149 [DBID]
R 3827 [DBID]
  • Miscellaneous
    • Chemical Class:

      A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. ChEBI CHEBI:337298

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1688.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 280.2±3.0 kJ/mol
Flash Point: 974.9±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 377.0±0.3 cm3
#H bond acceptors: 28
#H bond donors: 15
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 5.18
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 149.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 1100.4±3.0 cm3

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