1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C44H55N13O6 — CID 167387141

About 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 167387141) has the molecular formula C44H55N13O6 and a molecular weight of 862.01 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 167387141
• Molecular Formula: C44H55N13O6
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.44
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)CNc1nc2cc(C(N)=O)cc(OCCCC3CCNCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C44H55N13O6/c1-6-56-33(19-26(3)52-56)35(58)25-48-43-49-32-22-30(41(46)60)24-37(63-18-10-11-28-12-14-47-15-13-28)39(32)54(43)16-8-9-17-55-38-31(21-29(40(45)59)23-36(38)62-5)50-44(55)51-42(61)34-20-27(4)53-57(34)7-2/h8-9,19-24,28,47H,6-7,10-18,25H2,1-5H3,(H2,45,59)(H2,46,60)(H,48,49)(H,50,51,61)/b9-8+
• InChIKey: QPCFNSKVJKRYRK-CMDGGOBGSA-N
• XLogP: 4.60
• TPSA: 246.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 167387141) is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)CNc1nc2cc(C(N)=O)cc(OCCCC3CCNCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is QPCFNSKVJKRYRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C44H55N13O6/c1-6-56-33(19-26(3)52-56)35(58)25-48-43-49-32-22-30(41(46)60)24-37(63-18-10-11-28-12-14-47-15-13-28)39(32)54(43)16-8-9-17-55-38-31(21-29(40(45)59)23-36(38)62-5)50-44(55)51-42(61)34-20-27(4)53-57(34)7-2/h8-9,19-24,28,47H,6-7,10-18,25H2,1-5H3,(H2,45,59)(H2,46,60)(H,48,49)(H,50,51,61)/b9-8+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 862.01 g/mol, XLogP of 4.60, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 167387141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).