CAS 1019206-65-5

β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, benzenesulfonate (1:1)

Description:

β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, benzenesulfonate (1:1) is a complex organic compound characterized by its multi-functional structure, which includes a β-alanine backbone, various aromatic and heterocyclic moieties, and a benzenesulfonate group. This compound exhibits properties typical of amino acids, such as the ability to participate in peptide bond formation, while its additional functional groups contribute to its potential as a pharmaceutical or biochemical agent. The presence of the hexyloxy carbonyl and pyridine components suggests solubility in organic solvents and possible interactions with biological targets. Its sulfonate group enhances solubility in aqueous environments, making it suitable for various applications in drug formulation and delivery. The compound's intricate structure may also influence its biological activity, stability, and reactivity, making it a subject of interest in medicinal chemistry and related fields.

Formula: C₃₄H₄₁N₇O₅·C₆H₆O₃S

InChI: InChI=1S/C34H41N7O5.C6H6O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;7-10(8,9)6-4-2-1-3-5-6/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1-5H,(H,7,8,9)

InChI key: InChIKey=BRDBLWXHNQWIEG-UHFFFAOYSA-N

SMILES: CN1C=2C(=CC(C(N(CCC(OCC)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=CC=C(C(NC(OCCCCCC)=O)=N)C=C4.S(=O)(=O)(O)C1=CC=CC=C1

Synonyms:

• Dabigatran etexilate benzene sulfonate
• β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, benzenesulfonate (1:1)

β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, benzenesulfonate (1:1)

CAS: 1019206-65-5

Formula: C₄₀H₄₇N₇O₈S

Purity: 98.0%

Molecular weight: 785.9083

Ref: IN-DA01OHTU