1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide

C41H52N12O8 — CID 155116768

About 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 155116768) has the molecular formula C41H52N12O8 and a molecular weight of 840.94 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 155116768
• Molecular Formula: C41H52N12O8
• Molecular Weight: 840.94 g/mol
• Exact Mass: 840.40
• IUPAC Name: 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-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)ccc2n1CC(C)(O)C(C)(O)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C41H52N12O8/c1-9-52-30(16-23(3)46-52)36(57)44-38-48(7)28-18-25(34(42)55)12-13-27(28)50(38)21-40(5,59)41(6,60)22-51-33-29(19-26(35(43)56)20-32(33)61-15-11-14-54)49(8)39(51)45-37(58)31-17-24(4)47-53(31)10-2/h12-13,16-20,54,59-60H,9-11,14-15,21-22H2,1-8H3,(H2,42,55)(H2,43,56)/b44-38+,45-39+
• InChIKey: SBYZHWVZLMUXOV-HWZCPMAYSA-N
• XLogP: 0.97
• TPSA: 270.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.94
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide (CID 155116768) is 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-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)ccc2n1CC(C)(O)C(C)(O)Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide?

The InChIKey is SBYZHWVZLMUXOV-HWZCPMAYSA-N. The full InChI is InChI=1S/C41H52N12O8/c1-9-52-30(16-23(3)46-52)36(57)44-38-48(7)28-18-25(34(42)55)12-13-27(28)50(38)21-40(5,59)41(6,60)22-51-33-29(19-26(35(43)56)20-32(33)61-15-11-14-54)49(8)39(51)45-37(58)31-17-24(4)47-53(31)10-2/h12-13,16-20,54,59-60H,9-11,14-15,21-22H2,1-8H3,(H2,42,55)(H2,43,56)/b44-38+,45-39+.

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

1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 840.94 g/mol, XLogP of 0.97, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dihydroxy-2,3-dimethylbutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-(3-hydroxypropoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155116768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).