Nalpha-(4-{[1-(3,4-Dichlorophenyl)-4-[2-(Methylsulfanyl)Ethyl]-3-(3-Pyridinyl)-1H-Pyrazol-5-Yl]Oxy}Butanoyl)-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C30H31Cl2N5O3S
IUPAC Name n-[(1s)-2-amino-1-benzyl-2-oxo-ethyl]-4-[2-(3,4-dichlorophenyl)-4-(2-methylsulfanylethyl)-5-(3-pyridyl)pyrazol-3-yl]oxy-butanamide
Molecular Mass 612.570 g·mol−1
Heat of Formation -145.8 ± 16.7 kJ·mol−1
Dipole Moment 2.40 ± 1.08 D
Volume 724.38 Å 3
Surface Area 563.13 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(1s)-2-amino-1-(benzyl)-2-keto-ethyl]-4-[2-(3,4-dichlorophenyl)-4-[2-(methylthio)ethyl]-5-(3-pyridyl)pyrazol-3-yl]oxy-butyramide
  • n-[(1s)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-[2-(3,4-dichlorophenyl)-4-(2-methylsulfanylethyl)-5-(3-pyridyl)pyrazol-3-yl]oxy-butanamide
  • n-[(1s)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-[[2-(3,4-dichlorophenyl)-4-[2-(methylthio)ethyl]-5-(3-pyridyl)-3-pyrazolyl]oxy]butanamide
  • n-[(2s)-1-amino-1-oxo-3-phenyl-propan-2-yl]-4-[2-(3,4-dichlorophenyl)-4-(2-methylsulfanylethyl)-5-pyridin-3-yl-pyrazol-3-yl]oxy-butanamide
  • n-[(2s)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-(3,4-dichlorophenyl)-4-(2-methylsulfanylethyl)-5-pyridin-3-ylpyrazol-3-yl]oxybutanamide
InChIKey BOIWFQJWKKPATQ-SANMLTNESA-N
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