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

C48H57N13O7 — CID 168843641

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

1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 168843641) has the molecular formula C48H57N13O7 and a molecular weight of 928.07 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 168843641
• Molecular Formula: C48H57N13O7
• Molecular Weight: 928.07 g/mol
• Exact Mass: 927.45
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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#CC3CCN(C(=O)C(C)(C)C)CC3)c21
• InChI: InChI=1S/C48H57N13O7/c1-9-60-35(22-28(3)55-60)43(64)53-46-51-33-24-31(41(49)62)26-37(67-8)39(33)58(46)17-11-12-18-59-40-34(52-47(59)54-44(65)36-23-29(4)56-61(36)10-2)25-32(42(50)63)27-38(40)68-21-13-14-30-15-19-57(20-16-30)45(66)48(5,6)7/h11-12,22-27,30H,9-10,15-21H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,53,64)(H,52,54,65)/b12-11+
• InChIKey: SGTQVPZSABBASJ-VAWYXSNFSA-N
• XLogP: 5.07
• TPSA: 254.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.07
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 168843641) is 1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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#CC3CCN(C(=O)C(C)(C)C)CC3)c21.

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

The InChIKey is SGTQVPZSABBASJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C48H57N13O7/c1-9-60-35(22-28(3)55-60)43(64)53-46-51-33-24-31(41(49)62)26-37(67-8)39(33)58(46)17-11-12-18-59-40-34(52-47(59)54-44(65)36-23-29(4)56-61(36)10-2)25-32(42(50)63)27-38(40)68-21-13-14-30-15-19-57(20-16-30)45(66)48(5,6)7/h11-12,22-27,30H,9-10,15-21H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,53,64)(H,52,54,65)/b12-11+.

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

1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 928.07 g/mol, XLogP of 5.07, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 168843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).