3-{2-[(5-Aminopentyl)Amino]-2-Oxoethoxy}-5-{[(1R)-1-(4-Fluorophenyl)Ethyl]Carbamoyl}Phenyl Phenylmethanesulfonate

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Formula C29H34FN3O6S
IUPAC Name [3-[2-(5-aminopentylamino)-2-oxo-ethoxy]-5-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] phenylmethanesulfonate
Molecular Mass 571.660 g·mol−1
Heat of Formation -993.6 ± 16.7 kJ·mol−1
Dipole Moment 2.45 ± 1.08 D
Volume 678.77 Å 3
Surface Area 596.14 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-({[1-(4-fluorophenyl)ethyl]amino}carbonyl)phenyl phenylmethanesulfonate
  • 32p
  • [3-[2-(5-aminopentylamino)-2-oxo-ethoxy]-5-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] phenylmethanesulfonate
  • [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] phenylmethanesulfonate
  • phenylmethanesulfonic acid [3-[2-(5-aminopentylamino)-2-keto-ethoxy]-5-[[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] ester
  • phenylmethanesulfonic acid [3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-[[[(1r)-1-(4-fluorophenyl)ethyl]amino]-oxomethyl]phenyl] ester
InChIKey UUMRCVIXZFKZAU-OAQYLSRUSA-N
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