methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate

C36H42N10O5 — CID 167084947

About methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate

methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate (PubChem CID 167084947) has the molecular formula C36H42N10O5 and a molecular weight of 694.80 g/mol. Its IUPAC name is methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate
• PubChem CID: 167084947
• Molecular Formula: C36H42N10O5
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.33
• IUPAC Name: methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(OCC(=O)OC)cccc21
• InChI: InChI=1S/C36H42N10O5/c1-7-45-28(19-23(4)41-45)33(48)39-35-37-25-18-22(3)14-15-26(25)43(35)16-9-10-17-44-27-12-11-13-30(51-21-31(47)50-6)32(27)38-36(44)40-34(49)29-20-24(5)42-46(29)8-2/h11-15,18-20H,7-10,16-17,21H2,1-6H3,(H,37,39,48)(H,38,40,49)
• InChIKey: HRUYLLZXJOPQRJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 165.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate?

The IUPAC name of methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate (CID 167084947) is methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate.

What is the SMILES notation for methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate?

The canonical SMILES for methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(OCC(=O)OC)cccc21.

What is the InChIKey of methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate?

The InChIKey is HRUYLLZXJOPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O5/c1-7-45-28(19-23(4)41-45)33(48)39-35-37-25-18-22(3)14-15-26(25)43(35)16-9-10-17-44-27-12-11-13-30(51-21-31(47)50-6)32(27)38-36(44)40-34(49)29-20-24(5)42-46(29)8-2/h11-15,18-20H,7-10,16-17,21H2,1-6H3,(H,37,39,48)(H,38,40,49).

What are the key properties of methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate?

methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate has a molecular weight of 694.80 g/mol, XLogP of 5.28, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate is sourced from PubChem (CID 167084947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).