β-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, (2E)-2-butenedioate (2:1)

CAS Registry Number®

1428362-10-0

CAS Name

β-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, (2E)-2-butenedioate (2:1)

Molecular Formula

C27H26N6O3.1/2C4H4O4

Cite this Page

β-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, (2E)-2-butenedioate (2:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1428362-10-0 (retrieved 2024-11-28) (CAS RN: 1428362-10-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H26N6O3.C4H4O4/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21;5-3(6)1-2-4(7)8/h4-12,14,16,30H,3,13,15,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

InChIKey=WIAUQKAIELDIJJ-WLHGVMLRSA-N

SMILES

CN1C=2C(=CC(C(N(CCC(OCC)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=CC=C(C#N)C=C4.C(=C/C(O)=O)\C(O)=O

Canonical SMILES

N#CC1=CC=C(C=C1)NCC2=NC=3C=C(C=CC3N2C)C(=O)N(C4=NC=CC=C4)CCC(=O)OCC.O=C(O)C=CC(=O)O

Other Names for this Substance

  • β-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, (2E)-2-butenedioate (2:1)

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