[(4R,7S,13S,16R)-16-Acetamido-4-Carbamoyl-13-{3-[(Diaminomethylene)Amino]Propyl}-3,3,14-Trimethyl-6,9,12,15-Tetraoxo-1,2-Dithia-5,8,11,14-Tetraazacycloheptadecan-7-Yl]Acetic Acid

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Properties Simple | Detailed

Formula C23H39N9O8S2
IUPAC Name 2-[(4r,7s,13s,16r)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
Molecular Mass 633.741 g·mol−1
Heat of Formation -1552.7 ± 16.7 kJ·mol−1
Dipole Moment 6.10 ± 1.08 D
Volume 733.39 Å 3
Surface Area 558.18 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(4r,7s,13s,16r)-16-acetamido-4-aminocarbonyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]ethanoic acid
  • 2-[(4r,7s,13s,16r)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
  • 2-[(4r,7s,13s,16r)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-6,9,12,15-tetraketo-3,3,14-trimethyl-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
  • ac-cyclo-s,s-(cys-(n(alpha)-me)arg-gly-asp-pen)-nh2
  • l-valinamide, n-acetyl-l-cysteinyl-n2-methyl-l-arginylglycyl-l-alpha-aspartyl-3-mercapto-, cyclic (1-5)-disulfide
  • n-acetyl-l-cysteinyl-n2-methyl-l-arginylglycyl-l-alpha-aspartyl-3-mercapto-l-valinamide cyclic (1-5)-disulfide
  • sk&f 106760
  • sk&f-106760
  • skf 106760
CAS Number(s)
  • 126053-71-2
InChIKey MWLMZCNGBAIZSG-AYMQEEERSA-N
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