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Search term: KRMVRQTVFPNOPS-HCFKQQSISA-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}-3-hydroxy-5-oxo-1-{[3-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridi necarboxamide | C36H48N6O7S

N-[(2S)-1-{[(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-5-oxo-1-{[3-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridi necarboxamide

  • Molecular FormulaC36H48N6O7S
  • Average mass708.867 Da
  • Monoisotopic mass708.330505 Da
  • ChemSpider ID9460508

  • 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}-3-hydroxy-5-oxo-1-{[3-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridi ncarboxamid [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}-3-hydroxy-5-oxo-1-{[3-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridi necarboxamide [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}-3-hydroxy-5-oxo-1-{[3-(3-thiényl)benzyl]oxy}-2-pentanyl]amino}-3-méthyl-1-oxo-2-butanyl]-2-pyridi necarboxamide [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}-3-hydroxy-5-oxo-1-{[3-(thiophen-3-yl)benzyl]oxy}pentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (non-preferred name)
CHEMBL371417
Pyridine-2-carboxylic acid {(S)-1-[(1S,2S)-3-[(S)-1-((S)-1-carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-hydroxy-1-(3-thiophen-3-yl-benzyloxymethyl)-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: 1058.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.4±3.0 kJ/mol
Flash Point: 594.2±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 190.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.91
ACD/KOC (pH 5.5): 376.76
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.93
ACD/KOC (pH 7.4): 377.11
Polar Surface Area: 230 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 577.2±3.0 cm3

Click to predict properties on the Chemicalize site


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