2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

C28H30N6O4 — CID 10118558

About 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 10118558) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 10118558
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: [H]/N=C(\C)C1CCc2nc(Cc3nc4ccc(C(=O)NCCOc5ccccc5C(=O)O)cc4n3C)[nH]c2C1
• InChI: InChI=1S/C28H30N6O4/c1-16(29)17-7-9-20-22(13-17)32-25(31-20)15-26-33-21-10-8-18(14-23(21)34(26)2)27(35)30-11-12-38-24-6-4-3-5-19(24)28(36)37/h3-6,8,10,14,17,29H,7,9,11-13,15H2,1-2H3,(H,30,35)(H,31,32)(H,36,37)/b29-16+
• InChIKey: ZHIHBQCBDMBANY-MUFRIFMGSA-N
• XLogP: 3.54
• TPSA: 145.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 10118558) is 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is [H]/N=C(\C)C1CCc2nc(Cc3nc4ccc(C(=O)NCCOc5ccccc5C(=O)O)cc4n3C)[nH]c2C1.

What is the InChIKey of 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The InChIKey is ZHIHBQCBDMBANY-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-16(29)17-7-9-20-22(13-17)32-25(31-20)15-26-33-21-10-8-18(14-23(21)34(26)2)27(35)30-11-12-38-24-6-4-3-5-19(24)28(36)37/h3-6,8,10,14,17,29H,7,9,11-13,15H2,1-2H3,(H,30,35)(H,31,32)(H,36,37)/b29-16+.

What are the key properties of 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 514.59 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(6-ethanimidoyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 10118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).