(2S,3R)-3-{[(3R)-1-Carbamimidoyl-3-Piperidinyl]Methyl}-4-Oxo-1-{[4-(6-Phenylhexanoyl)-1-Piperazinyl]Carbonyl}-2-Azetidinecarboxylic Acid

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Properties Simple | Detailed

Formula C28H40N6O5
IUPAC Name (2s,3r)-3-[[(3r)-1-carbamimidoyl-3-piperidyl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
Molecular Mass 540.654 g·mol−1
Heat of Formation -739.7 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 666.94 Å 3
Surface Area 555.04 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 2.73 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-3-[[(3r)-1-amidino-3-piperidyl]methyl]-4-keto-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
  • (2s,3r)-3-[[(3r)-1-carbamimidoyl-3-piperidinyl]methyl]-4-oxo-1-[oxo-[4-(1-oxo-6-phenylhexyl)-1-piperazinyl]methyl]-2-azetidinecarboxylic acid
  • (2s,3r)-3-[[(3r)-1-carbamimidoyl-3-piperidyl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
  • (2s,3r)-3-[[(3r)-1-carbamimidoylpiperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazin-1-yl]carbonyl-azetidine-2-carboxylic acid
  • (2s,3r)-3-[[(3r)-1-carbamimidoylpiperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
InChIKey FHCQLMSOTXBNCN-AKFKNWHVSA-N
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