Cilengitide

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Properties Simple | Detailed

Formula C27H40N8O7
IUPAC Name 2-[(2s,5r,8s,11s)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Molecular Mass 588.656 g·mol−1
Heat of Formation -1256.7 ± 16.7 kJ·mol−1
Dipole Moment 6.38 ± 1.08 D
Volume 727.23 Å 3
Surface Area 548.21 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 0.32 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2s,5r,8s,11s)-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • 2-[(2s,5r,8s,11s)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • 2-[(2s,5r,8s,11s)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
  • 2-[(2s,5r,8s,11s)-5-(benzyl)-11-(3-guanidinopropyl)-8-isopropyl-3,6,9,12,15-pentaketo-7-methyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • cilengitide (usan)
  • cyclo(l-arginylglycyl-l-aspartyl-d-phenylalanyl-n-methyl-l-valyl)
  • d03497
  • emd-121974
CAS Number(s)
  • 188968-51-6
InChIKey AMLYAMJWYAIXIA-VWNVYAMZSA-N
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