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

C30H30N6O4 — CID 18537893

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

2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537893) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 18537893
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: CC(c1nc2ccc(C3(N)CC3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
• InChI: InChI=1S/C30H30N6O4/c1-17(26-33-21-10-8-19(16-23(21)34-26)30(31)11-12-30)27-35-22-9-7-18(15-24(22)36(27)2)28(37)32-13-14-40-25-6-4-3-5-20(25)29(38)39/h3-10,15-17H,11-14,31H2,1-2H3,(H,32,37)(H,33,34)(H,38,39)
• InChIKey: IHKMNNLOMJKVEO-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537893) is 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

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

The canonical SMILES for 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2ccc(C3(N)CC3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.

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

The InChIKey is IHKMNNLOMJKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-17(26-33-21-10-8-19(16-23(21)34-26)30(31)11-12-30)27-35-22-9-7-18(15-24(22)36(27)2)28(37)32-13-14-40-25-6-4-3-5-20(25)29(38)39/h3-10,15-17H,11-14,31H2,1-2H3,(H,32,37)(H,33,34)(H,38,39).

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

2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 538.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).