2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

C30H27N7O4 — CID 18537823

About 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537823) has the molecular formula C30H27N7O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 18537823
• Molecular Formula: C30H27N7O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: CC(c1nc2ccc(-n3ccnc3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
• InChI: InChI=1S/C30H27N7O4/c1-18(27-33-22-10-8-20(16-24(22)34-27)37-13-11-31-17-37)28-35-23-9-7-19(15-25(23)36(28)2)29(38)32-12-14-41-26-6-4-3-5-21(26)30(39)40/h3-11,13,15-18H,12,14H2,1-2H3,(H,32,38)(H,33,34)(H,39,40)
• InChIKey: BDGRWUCMTFCLBM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537823) is 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2ccc(-n3ccnc3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.

What is the InChIKey of 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The InChIKey is BDGRWUCMTFCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O4/c1-18(27-33-22-10-8-20(16-24(22)34-27)37-13-11-31-17-37)28-35-23-9-7-19(15-25(23)36(28)2)29(38)32-12-14-41-26-6-4-3-5-21(26)30(39)40/h3-11,13,15-18H,12,14H2,1-2H3,(H,32,38)(H,33,34)(H,39,40).

What are the key properties of 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 549.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).