[(5S,11S,14S)-11-(3-Carbamimidamidopropyl)-14-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 trifluoroacetate (1:1)
[CAS# 153381-95-4]

Identification

• Name: [(5S,11S,14S)-11-(3-Carbamimidamidopropyl)-14-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 trifluoroacetate (1:1)
• Synonyms: [(5S,11S,14S)-11-(3-Carbamimidamidopropyl)-14-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 trifluoroacetate (1:1); [(5S,11S,14S)-11-(3-Carbamimidamidopropyl)-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]essigsäure -trifluoressigsäure (1:1); 3,6,9,12,15-Pentaazabicyclo[15.3.1]heneicosa-1(21),17,19-triene-5-acetic acid, 11-[3-[(aminoiminomethyl)amino]propyl]-14-methyl-4,7,10,13,16-pentaoxo-, (5S,11S,14S)-, compd. with 2,2,2-trifluoroacetic acid (1:1)
• Molecular Formula: C₂₅H₃₃F₃N₈O₉
• Molecular Weight: 646.57
• CAS Registry Number: 153381-95-4
• SMILES: C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCc2cccc(c2)C(=O)N1)CC(=O)O)CCCNC(=N)N.C(=O)(C(F)(F)F)O
• InChI: 1S/C23H32N8O7.C2HF3O2/c1-12-19(35)31-15(6-3-7-26-23(24)25)21(37)28-11-17(32)30-16(9-18(33)34)22(38)27-10-13-4-2-5-14(8-13)20(36)29-12;3-2(4,5)1(6)7/h2,4-5,8,12,15-16H,3,6-7,9-11H2,1H3,(H,27,38)(H,28,37)(H,29,36)(H,30,32)(H,31,35)(H,33,34)(H4,24,25,26);(H,6,7)/t12-,15-,16-;/m0./s1
• InChIKey: BHIHZAYVQFFMKM-VMESOOAKSA-N

Properties

• Refractive index: (Cal.)