N-[(1R,3S,4S)-3-{[4-(3-Benzyl-1-Ethyl-1H-Pyrazol-5-Yl)-1-Piperidinyl]Methyl}-4-(3-Fluorophenyl)Cyclopentyl]-N-Methyl-D-Valine

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Properties Simple | Detailed

Formula C35H47FN4O2
IUPAC Name carbon dioxide; (1r,3s,4s)-3-[[4-(2-ethynyl-5-hepta-1,3,5-triynyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorobenzene-4-id-1-yl)-n-methyl-n-(2-methylpropyl)cyclopentanamine
Molecular Mass 574.772 g·mol−1
Heat of Formation -374.0 ± 16.7 kJ·mol−1
Dipole Moment 2.81 ± 1.08 D
Volume 748.04 Å 3
Surface Area 603.91 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 2.83 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[(1r,3s,4s)-3-[[4-[2-ethyl-5-(phenylmethyl)-3-pyrazolyl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
  • (2r)-2-[[(1r,3s,4s)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methyl-amino]-3-methyl-butanoic acid
  • (2r)-2-[[(1r,3s,4s)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methyl-amino]-3-methyl-butanoic acid
  • (2r)-2-[[(1r,3s,4s)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
  • (2r)-2-[[(1r,3s,4s)-3-[[4-[5-(benzyl)-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methyl-amino]-3-methyl-butyric acid
  • cmpd 167
  • d-valine, n-[(1r,3s,4s)-3-[[4-[1-ethyl-3-(phenylmethyl)-1h-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-n-methyl-
  • mrk-1
  • mrk1
InChIKey ZTENZJJCFACIAK-ADWVOTLJSA-N
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