2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide

C43H56N12O6 — CID 145380428

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide (PubChem CID 145380428) has the molecular formula C43H56N12O6 and a molecular weight of 837.00 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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide
• PubChem CID: 145380428
• Molecular Formula: C43H56N12O6
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.44
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C)cc(CC(C)C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC)c21.NC=O
• InChI: InChI=1S/C42H53N11O5.CH3NO/c1-9-52-33(21-27(6)48-52)39(55)46-41-44-31-20-26(5)19-29(18-25(3)4)36(31)50(41)14-11-12-15-51-37-32(23-30(38(43)54)24-35(37)58-17-13-16-57-8)45-42(51)47-40(56)34-22-28(7)49-53(34)10-2;2-1-3/h11-12,19-25H,9-10,13-18H2,1-8H3,(H2,43,54)(H,44,46,55)(H,45,47,56);1H,(H2,2,3)/b12-11+
• InChIKey: CMDVULQFCYLCIT-CALJPSDSSA-N
• XLogP: 5.32
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide (CID 145380428) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide.

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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide?

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

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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide?

The InChIKey is CMDVULQFCYLCIT-CALJPSDSSA-N. The full InChI is InChI=1S/C42H53N11O5.CH3NO/c1-9-52-33(21-27(6)48-52)39(55)46-41-44-31-20-26(5)19-29(18-25(3)4)36(31)50(41)14-11-12-15-51-37-32(23-30(38(43)54)24-35(37)58-17-13-16-57-8)45-42(51)47-40(56)34-22-28(7)49-53(34)10-2;2-1-3/h11-12,19-25H,9-10,13-18H2,1-8H3,(H2,43,54)(H,44,46,55)(H,45,47,56);1H,(H2,2,3)/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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide has a molecular weight of 837.00 g/mol, XLogP of 5.32, 18 rotatable bonds, 4 hydrogen bond donors, and 14 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-methyl-7-(2-methylpropyl)benzimidazol-1-yl]but-2-enyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide;formamide is sourced from PubChem (CID 145380428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).