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

C49H60N14O8S — CID 174086354

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 174086354) has the molecular formula C49H60N14O8S and a molecular weight of 1005.18 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 174086354
• Molecular Formula: C49H60N14O8S
• Molecular Weight: 1005.18 g/mol
• Exact Mass: 1004.44
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(S(=O)(=O)N4CCCCC4)CC3)c21
• InChI: InChI=1S/C49H60N14O8S/c1-6-62-38(25-31(3)56-62)46(66)54-48-52-36-27-34(44(50)64)29-40(70-5)42(36)60(48)20-12-13-21-61-43-37(53-49(61)55-47(67)39-26-32(4)57-63(39)7-2)28-35(45(51)65)30-41(43)71-24-14-9-15-33-16-22-59(23-17-33)72(68,69)58-18-10-8-11-19-58/h12-13,25-30,33H,6-8,10-11,15-24H2,1-5H3,(H2,50,64)(H2,51,65)(H,52,54,66)(H,53,55,67)/b13-12+
• InChIKey: WZJJYPABWZKWJN-OUKQBFOZSA-N
• XLogP: 4.62
• TPSA: 274.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.18
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 174086354) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(S(=O)(=O)N4CCCCC4)CC3)c21.

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

The InChIKey is WZJJYPABWZKWJN-OUKQBFOZSA-N. The full InChI is InChI=1S/C49H60N14O8S/c1-6-62-38(25-31(3)56-62)46(66)54-48-52-36-27-34(44(50)64)29-40(70-5)42(36)60(48)20-12-13-21-61-43-37(53-49(61)55-47(67)39-26-32(4)57-63(39)7-2)28-35(45(51)65)30-41(43)71-24-14-9-15-33-16-22-59(23-17-33)72(68,69)58-18-10-8-11-19-58/h12-13,25-30,33H,6-8,10-11,15-24H2,1-5H3,(H2,50,64)(H2,51,65)(H,52,54,66)(H,53,55,67)/b13-12+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]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-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 1005.18 g/mol, XLogP of 4.62, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 174086354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).