7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

C42H52N12O5 — CID 158005689

About 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 158005689) has the molecular formula C42H52N12O5 and a molecular weight of 804.96 g/mol. Its IUPAC name is 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 158005689
• Molecular Formula: C42H52N12O5
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.42
• IUPAC Name: 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• SMILES: CCCCOc1cc(C(N)=O)cc2c1n(C/C(C)=C(\C)Cn1/c(=N/C(=O)c3cc(C)nn3CC)n(C)c3cc(C(N)=O)ccc31)/c(=N/C(=O)c1cc(C)nn1CC)n2C
• InChI: InChI=1S/C42H52N12O5/c1-10-13-16-59-35-21-29(38(44)56)20-32-36(35)52(42(50(32)9)46-40(58)34-18-27(7)48-54(34)12-3)23-25(5)24(4)22-51-30-15-14-28(37(43)55)19-31(30)49(8)41(51)45-39(57)33-17-26(6)47-53(33)11-2/h14-15,17-21H,10-13,16,22-23H2,1-9H3,(H2,43,55)(H2,44,56)/b25-24+,45-41+,46-42+
• InChIKey: FEGMJYLSZJCYHL-PGAWURCDSA-N
• XLogP: 4.22
• TPSA: 209.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 158005689) is 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCCCOc1cc(C(N)=O)cc2c1n(C/C(C)=C(\C)Cn1/c(=N/C(=O)c3cc(C)nn3CC)n(C)c3cc(C(N)=O)ccc31)/c(=N/C(=O)c1cc(C)nn1CC)n2C.

What is the InChIKey of 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The InChIKey is FEGMJYLSZJCYHL-PGAWURCDSA-N. The full InChI is InChI=1S/C42H52N12O5/c1-10-13-16-59-35-21-29(38(44)56)20-32-36(35)52(42(50(32)9)46-40(58)34-18-27(7)48-54(34)12-3)23-25(5)24(4)22-51-30-15-14-28(37(43)55)19-31(30)49(8)41(51)45-39(57)33-17-26(6)47-53(33)11-2/h14-15,17-21H,10-13,16,22-23H2,1-9H3,(H2,43,55)(H2,44,56)/b25-24+,45-41+,46-42+.

What are the key properties of 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 804.96 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butoxy-1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 158005689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).