Methyl N-{[(3R)-1-Carbamimidoyl-3-Piperidinyl]Acetyl}-4-(Phenylethynyl)-L-Phenylalaninate Trifluoroacetate (1:1)
[CAS# 193744-04-6]

Identification

• Name: Methyl N-{[(3R)-1-Carbamimidoyl-3-Piperidinyl]Acetyl}-4-(Phenylethynyl)-L-Phenylalaninate Trifluoroacetate (1:1)
• Synonyms: N-[[(3R)-1-(Aminoiminomethyl)-3-piperidinyl]acetyl]-4-(phenylethynyl)-L-phenylalanine methyl ester trifluoroacetate; Ro 26-4550
• Molecular Formula: C₂₈H₃₁F₃N₄O₅
• Molecular Weight: 560.56
• CAS Registry Number: 193744-04-6
• SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C(=N)N.C(=O)(C(F)(F)F)O
• InChI: 1S/C26H30N4O3.C2HF3O2/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31);(H,6,7)/t22-,23+;/m1./s1
• InChIKey: BVMWPONRCOSTMK-RFPXDPOKSA-N

Properties

• Refractive index: (Cal.)
• solubility: Soluble to 50 mM in DMSO and to 5 mM in ethanol