2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C41H50N12O5 — CID 158695077

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 158695077) has the molecular formula C41H50N12O5 and a molecular weight of 790.93 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• PubChem CID: 158695077
• Molecular Formula: C41H50N12O5
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.40
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C41H50N12O5/c1-5-52-34(21-26(3)47-52)36(54)25-37-44-30-24-29(39(56)43-13-16-49-17-19-58-20-18-49)10-12-32(30)50(37)14-7-8-15-51-33-11-9-28(38(42)55)23-31(33)45-41(51)46-40(57)35-22-27(4)48-53(35)6-2/h9-12,21-24H,5-8,13-20,25H2,1-4H3,(H2,42,55)(H,43,56)(H,45,46,57)
• InChIKey: JDAKQISUYLHECV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 202.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 158695077) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The InChIKey is JDAKQISUYLHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N12O5/c1-5-52-34(21-26(3)47-52)36(54)25-37-44-30-24-29(39(56)43-13-16-49-17-19-58-20-18-49)10-12-32(30)50(37)14-7-8-15-51-33-11-9-28(38(42)55)23-31(33)45-41(51)46-40(57)35-22-27(4)48-53(35)6-2/h9-12,21-24H,5-8,13-20,25H2,1-4H3,(H2,42,55)(H,43,56)(H,45,46,57).

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 790.93 g/mol, XLogP of 3.75, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-5-(2-morpholin-4-ylethylcarbamoyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 158695077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).