[(7S,13S)-13-{3-[(Diaminomethylene)Amino]Propyl}-14-Methyl-6,9,12,15-Tetraoxo-6,7,8,9,10,11,12,13,14,15-Decahydro-5H-Dibenzo[C,P][1,2,5,8,11,14]Dithiatetraazacycloheptadecin-7-Yl]Acetic Acid

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Formula C26H31N7O6S2
IUPAC Name [(7s,13s)-13-{3-[(diaminomethylene)amino]propyl}-14-methyl-6,9,12,15-tetraoxo-6,7,8,9,10,11,12,13,14,15-decahydro-5h-dibenzo[c,p][1,2,5,8,11,14]dithiatetraazacycloheptadecin-7-yl]acetic acid
Molecular Mass 601.698 g·mol−1
Heat of Formation -850.3 ± 16.7 kJ·mol−1
Dipole Moment 7.74 ± 1.08 D
Volume 693.22 Å 3
Surface Area 513.06 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • cyclo-s,s-(2-mercaptobenzoyl-n(alpha)-methylarginyl-glycyl-aspartyl-2-mercaptophenylamide)
  • cyclo-s,s-(mba-(n(alpha)-me)arg-gly-asp-man)
  • l-alpha-asparagine, n2-(2-mercaptobenzoyl)-n2-methyl-l-arginylglycyl-n-(2-mercaptophenyl)-, cyclic(1-3)-disulfide
  • n2-(2-mercaptobenzoyl)-n2-methyl-l-arginylglycyl-n-(2-mercaptophenyl)-l-alpha-asparagine cyclic(1-3)-disulfide
  • sk&f 107260
  • sk&f-107260
  • skf 107260
CAS Number(s)
  • 136620-00-3
InChIKey YITSCMGHJOGUNC-ROUUACIJSA-N
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