1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

C43H53N13O6 — CID 138523821

About 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (PubChem CID 138523821) has the molecular formula C43H53N13O6 and a molecular weight of 847.98 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
• PubChem CID: 138523821
• Molecular Formula: C43H53N13O6
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.42
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C43H53N13O6/c1-7-55-34(22-27(3)48-55)40(59)46-42-50(5)32-24-29(38(44)57)12-13-31(32)53(42)15-9-10-16-54-37-33(51(6)43(54)47-41(60)35-23-28(4)49-56(35)8-2)25-30(39(45)58)26-36(37)62-19-11-14-52-17-20-61-21-18-52/h9-10,12-13,22-26H,7-8,11,14-21H2,1-6H3,(H2,44,57)(H2,45,58)/b10-9+,46-42+,47-43+
• InChIKey: SSGJJJCGCPFPPT-VIFSEHRDSA-N
• XLogP: 2.36
• TPSA: 222.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (CID 138523821) is 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?

The InChIKey is SSGJJJCGCPFPPT-VIFSEHRDSA-N. The full InChI is InChI=1S/C43H53N13O6/c1-7-55-34(22-27(3)48-55)40(59)46-42-50(5)32-24-29(38(44)57)12-13-31(32)53(42)15-9-10-16-54-37-33(51(6)43(54)47-41(60)35-23-28(4)49-56(35)8-2)25-30(39(45)58)26-36(37)62-19-11-14-52-17-20-61-21-18-52/h9-10,12-13,22-26H,7-8,11,14-21H2,1-6H3,(H2,44,57)(H2,45,58)/b10-9+,46-42+,47-43+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide has a molecular weight of 847.98 g/mol, XLogP of 2.36, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 138523821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).