(5R,11R,14R)-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-Triene-5-Carboxylic Acid Methanesulfonate (1:1)
[CAS# 155158-97-7]

Identification

• Name: (5R,11R,14R)-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-Triene-5-Carboxylic Acid Methanesulfonate (1:1)
• Synonyms: cyclic(D-2-aminobutyryl-N(2)-methyl-L-arginylglycyl-L-aspartyl-3-(aminomethyl)benzoic acid); cyclic(D-2-aminobutyryl-N-2-methyl-L-arginyl-glycyl-L-aspartyl-3-aminomethylbenzoic acid)methanesulfonic acid salt; L-Aspartic acid, N-(3-(aminomethyl)benzoyl)-D-2-aminobutanoyl-N-2-methyl-L-arginylglycyl-, cyclic (41-1)-peptide, monomethanesulfonate
• Molecular Formula: C₂₅H₃₈N₈O₁₀S
• Molecular Weight: 642.68
• CAS Registry Number: 155158-97-7
• SMILES: O=S(=O)(O)C.O=C1NCC(=O)N[C@@H](C(=O)O)C(=O)NCc2cc(C(=O)N[C@@H](C(=O)N(C)[C@@H]1CCC/N=C(\N)N)CC)ccc2
• InChI: 1S/C24H34N8O7.CH4O3S/c1-3-15-22(37)32(2)16(8-5-9-27-24(25)26)20(35)29-12-17(33)31-18(23(38)39)21(36)28-11-13-6-4-7-14(10-13)19(34)30-15;1-5(2,3)4/h4,6-7,10,15-16,18H,3,5,8-9,11-12H2,1-2H3,(H,28,36)(H,29,35)(H,30,34)(H,31,33)(H,38,39)(H4,25,26,27);1H3,(H,2,3,4)/t15-,16-,18-;/m1./s1
• InChIKey: KKUJFDFDEDIZOU-XWDHPKFSSA-N

Properties

• Refractive index: (Cal.)