2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide

C46H59N11O8 — CID 167085022

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide (PubChem CID 167085022) has the molecular formula C46H59N11O8 and a molecular weight of 894.05 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide
• PubChem CID: 167085022
• Molecular Formula: C46H59N11O8
• Molecular Weight: 894.05 g/mol
• Exact Mass: 893.45
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCCOC(C)C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC(C)C)c21
• InChI: InChI=1S/C46H59N11O8/c1-9-56-36(21-30(7)52-56)43(60)50-45-48-34-23-32(27-58)24-38(64-19-13-17-62-28(3)4)40(34)54(45)15-11-12-16-55-41-35(49-46(55)51-44(61)37-22-31(8)53-57(37)10-2)25-33(42(47)59)26-39(41)65-20-14-18-63-29(5)6/h11-12,21-29H,9-10,13-20H2,1-8H3,(H2,47,59)(H,48,50,60)(H,49,51,61)/b12-11+
• InChIKey: HCQNKCQVBBPIIA-VAWYXSNFSA-N
• XLogP: 6.50
• TPSA: 226.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide (CID 167085022) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCCOC(C)C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC(C)C)c21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide?

The InChIKey is HCQNKCQVBBPIIA-VAWYXSNFSA-N. The full InChI is InChI=1S/C46H59N11O8/c1-9-56-36(21-30(7)52-56)43(60)50-45-48-34-23-32(27-58)24-38(64-19-13-17-62-28(3)4)40(34)54(45)15-11-12-16-55-41-35(49-46(55)51-44(61)37-22-31(8)53-57(37)10-2)25-33(42(47)59)26-39(41)65-20-14-18-63-29(5)6/h11-12,21-29H,9-10,13-20H2,1-8H3,(H2,47,59)(H,48,50,60)(H,49,51,61)/b12-11+.

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 894.05 g/mol, XLogP of 6.50, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-propan-2-yloxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-(3-propan-2-yloxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 167085022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).