[(5S,11S,14S)-11-{3-[(Diaminomethylene)Amino]Propyl}-14-Ethyl-12-Methyl-4,7,10,13,16-Pentaoxo-3,6,9,12,15-Pentaazabicyclo[15.3.1]Henicosa-1(21),17,19-Trien-5-Yl]Acetic Acid

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Properties Simple | Detailed

Formula C25H36N8O7
IUPAC Name 2-[(5s,11s,14s)-14-ethyl-11-(3-guanidinopropyl)-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
Molecular Mass 560.603 g·mol−1
Heat of Formation -1232.1 ± 16.7 kJ·mol−1
Dipole Moment 0.87 ± 1.08 D
Volume 673.41 Å 3
Surface Area 518.42 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(4s,7s,13s)-4-ethyl-7-(3-guanidinopropyl)-2,5,8,11,14-pentaketo-6-methyl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-13-yl]acetic acid
  • 2-[(4s,7s,13s)-4-ethyl-7-(3-guanidinopropyl)-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-13-yl]acetic acid
  • 2-[(4s,7s,13s)-7-[3-(diaminomethylideneamino)propyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-13-yl]acetic acid
  • 2-[(4s,7s,13s)-7-[3-(diaminomethylideneamino)propyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-13-yl]ethanoic acid
InChIKey JWRYVLUXFOYZCH-BZSNNMDCSA-N
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