3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid

C24H32N6O6 — CID 166646818

About 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid

3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid (PubChem CID 166646818) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid
• PubChem CID: 166646818
• Molecular Formula: C24H32N6O6
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.24
• IUPAC Name: 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid
• SMILES: CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOCCC(=O)O)c21
• InChI: InChI=1S/C24H32N6O6/c1-4-8-29-21-17(26-24(29)27-23(34)18-12-15(3)28-30(18)5-2)13-16(22(25)33)14-19(21)36-10-6-9-35-11-7-20(31)32/h12-14H,4-11H2,1-3H3,(H2,25,33)(H,31,32)(H,26,27,34)
• InChIKey: YGBVQSHEBLRBLX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 163.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid?

The IUPAC name of 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid (CID 166646818) is 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid.

What is the SMILES notation for 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid?

The canonical SMILES for 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOCCC(=O)O)c21.

What is the InChIKey of 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid?

The InChIKey is YGBVQSHEBLRBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-4-8-29-21-17(26-24(29)27-23(34)18-12-15(3)28-30(18)5-2)13-16(22(25)33)14-19(21)36-10-6-9-35-11-7-20(31)32/h12-14H,4-11H2,1-3H3,(H2,25,33)(H,31,32)(H,26,27,34).

What are the key properties of 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid?

3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid has a molecular weight of 500.56 g/mol, XLogP of 2.58, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid is sourced from PubChem (CID 166646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).