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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide

C41H50N12O6 — CID 138523809

About 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide

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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 138523809) has the molecular formula C41H50N12O6 and a molecular weight of 806.93 g/mol. Its IUPAC name is 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 138523809
• Molecular Formula: C41H50N12O6
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.40
• IUPAC Name: 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C41H50N12O6/c1-9-52-32(16-25(5)46-52)38(57)44-40-48(7)30-18-27(36(42)55)12-13-29(30)50(40)21-23(3)24(4)22-51-35-31(19-28(37(43)56)20-34(35)59-15-11-14-54)49(8)41(51)45-39(58)33-17-26(6)47-53(33)10-2/h12-13,16-20,54H,9-11,14-15,21-22H2,1-8H3,(H2,42,55)(H2,43,56)/b24-23+,44-40+,45-41+
• InChIKey: BCOLOQBSLZXMBU-QQTAGKKGSA-N
• XLogP: 2.80
• TPSA: 229.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide (CID 138523809) is 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-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]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1C/C(C)=C(\C)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

The InChIKey is BCOLOQBSLZXMBU-QQTAGKKGSA-N. The full InChI is InChI=1S/C41H50N12O6/c1-9-52-32(16-25(5)46-52)38(57)44-40-48(7)30-18-27(36(42)55)12-13-29(30)50(40)21-23(3)24(4)22-51-35-31(19-28(37(43)56)20-34(35)59-15-11-14-54)49(8)41(51)45-39(58)33-17-26(6)47-53(33)10-2/h12-13,16-20,54H,9-11,14-15,21-22H2,1-8H3,(H2,42,55)(H2,43,56)/b24-23+,44-40+,45-41+.

What are the key properties of 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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

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-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 806.93 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 14 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]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 138523809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).