2-({(2R)-3-[4-(Diphenylmethyl)-1-Piperazinyl]-2-[(1H-Indol-2-Ylcarbonyl)Amino]-3-Oxopropyl}Sulfanyl)Nicotinic Acid

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Properties Simple | Detailed

Formula C22H35N5O4S
IUPAC Name 2-amino-n-[(1r)-2-(4-benzhydrylpiperazin-1-yl)-2-oxo-1-(sulfanylmethyl)ethyl]acetamide; ammonia; dihydrate
Molecular Mass 465.609 g·mol−1
Heat of Formation -131.5 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 726.71 Å 3
Surface Area 604.71 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2r)-3-[4-[di(phenyl)methyl]piperazin-1-yl]-2-(1h-indol-2-ylcarbonylamino)-3-oxo-propyl]sulfanylpyridine-3-carboxylic acid
  • 2-[(2r)-3-[4-[di(phenyl)methyl]piperazin-1-yl]-2-(1h-indole-2-carbonylamino)-3-oxo-propyl]sulfanylpyridine-3-carboxylic acid
  • 2-[(2r)-3-[4-[di(phenyl)methyl]piperazin-1-yl]-2-(1h-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
  • 2-[[(2r)-3-[4-[di(phenyl)methyl]-1-piperazinyl]-2-[(1h-indol-2-yl-oxomethyl)amino]-3-oxopropyl]thio]-3-pyridinecarboxylic acid
  • 2-[[(2r)-3-[4-[di(phenyl)methyl]piperazin-1-yl]-2-(1h-indole-2-carbonylamino)-3-keto-propyl]thio]nicotinic acid
InChIKey JWXZKQOPZVEJHR-PMERELPUSA-N
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