(3S,6S,12Z)-12-Benzylidene-3-Isobutyl-1,6,7-Trimethyl-1,4,7,10-Tetraazacyclododecane-2,5,8,11-Tetrone

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Properties Simple | Detailed

Formula C22H30N4O4
IUPAC Name (3s,6s,12z)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Molecular Mass 414.498 g·mol−1
Heat of Formation -591.5 ± 16.7 kJ·mol−1
Dipole Moment 7.30 ± 1.08 D
Volume 512.22 Å 3
Surface Area 393.48 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • '(cyclo[l-leucyl-n-methyl-trans-dehydrophenylalanyl-glycyl-methyl-l-alanyl])
  • (3s,6s,12z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
  • (3s,6s,12z)-12-(benzylidene)-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-diquinone
  • (3s,6s,12z)-3-isobutyl-1,6,7-trimethyl-12-(phenylmethylene)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
  • cyclo(n-methyl-l-alanyl-l-leucyl-alpha,beta-didehydro-n-methylphenylalanylglycyl), (z)-
  • cycloleucyl-n-methylalanylglycyl-n-methyl dehydrophenylalanine
  • tentoxin
CAS Number(s)
  • 28540-82-1
InChIKey SIIRBDOFKDACOK-LFXZBHHUSA-N
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