2-[4-({2-[(2S,5R)-2-(Aminomethyl)-5-Ethynyl-1-Pyrrolidinyl]-2-Oxoethyl}Amino)-4-Methyl-1-Piperidinyl]Isonicotinic Acid

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Properties Simple | Detailed

Formula C21H29N5O3
IUPAC Name 2-[4-[[2-[(2s,5r)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-1-piperidyl]pyridine-4-carboxylic acid
Molecular Mass 399.487 g·mol−1
Heat of Formation -222.4 ± 16.7 kJ·mol−1
Dipole Moment 6.26 ± 1.08 D
Volume 474.45 Å 3
Surface Area 392.84 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy 2.34 ± eV
Point Group Symmetry C1
InChIKey SDLYKSXRUIHFDH-IRXDYDNUSA-N
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