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Search term: QKKFVNTVXVXCPQ-BPEUDQIESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-(4-biphenylylmethoxy)-3-hydroxy-5-oxo-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecar boxamide | C38H50N6O7

N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-(4-biphenylylmethoxy)-3-hydroxy-5-oxo-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecar boxamide

  • Molecular FormulaC38H50N6O7
  • Average mass702.840 Da
  • Monoisotopic mass702.374084 Da
  • ChemSpider ID9460480

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-(4-biphenylylmethoxy)-3-hydroxy-5-oxo-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridincarb oxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-(4-biphenylylmethoxy)-3-hydroxy-5-oxo-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecar boxamide [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-méthyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-(4-biphénylylméthoxy)-3-hydroxy-5-oxo-2-pentanyl]amino}-3-méthyl-1-oxo-2-butanyl]-2-pyridinecar boxamide [French] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxopentan-2-yl]amino}-1-oxopropan-2-yl]amino}-1-(biphenyl-4-ylmethoxy)-3-hydroxy-5-oxopentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (non-preferred name)
CHEMBL264770
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL264770/
Pyridine-2-carboxylic acid {(S)-1-[(1S,2S)-3-[(S)-1-((S)-1-aminomethyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-1-(biphenyl-4-ylmethoxymethyl)-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-amide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1076.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.3±3.0 kJ/mol
Flash Point: 604.6±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 192.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.36
ACD/KOC (pH 5.5): 437.24
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.39
ACD/KOC (pH 7.4): 437.64
Polar Surface Area: 202 Å2
Polarizability: 76.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 587.7±3.0 cm3

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