(2S,5S,12R)-2-Benzyl-3,7,13-Trioxo-12-(L-Tyrosylamino)-1,4,8-Triazacyclotridecane-5-Carboxamide

Molecule SVG Image

Properties Simple | Detailed

Formula C27H34N6O6
IUPAC Name (2s,5s,12r)-12-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,7,13-trioxo-1,4,8-triazacyclotridecane-5-carboxamide
Molecular Mass 538.595 g·mol−1
Heat of Formation -1001.3 ± 16.7 kJ·mol−1
Dipole Moment 3.99 ± 1.08 D
Volume 656.05 Å 3
Surface Area 493.41 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5s,12r)-12-[[(2s)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,7,13-trioxo-2-(phenylmethyl)-1,4,8-triazacyclotridecane-5-carboxamide
  • (2s,5s,12r)-12-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(benzyl)-3,7,13-triketo-1,4,8-triazacyclotridecane-5-carboxamide
  • (2s,5s,12r)-12-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,7,13-trioxo-2-(phenylmethyl)-1,4,8-triazacyclotridecane-5-carboxamide
  • 1,4,8-triazacyclotridecane-5-carboxamide, 12-((2-amino-3-(4-hydroxyphenyl)-1-oxopropyl)amino)-3,7,13-trioxo-2-(phenylmethyl)-, (2s-(2r*,5r*,12s*,(r*)))-
  • cyclo(tyr-orn-phe-asp-nh2)
  • cyclo(tyrosyl-ornithyl-phenylalanyl-aspartamide)
  • cyclo-topa
  • cyclo-topan
  • tyr-d-cyclo(orn-phe-asp)-nh2
  • tyrosyl-d-cyclo(ornithyl-phenylalanyl-aspartamide)
CAS Number(s)
  • 96382-72-8
InChIKey HNDAPGXWFDLKOJ-LRSLUSHPSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N