1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C46H54N14O9 — CID 164587958

About 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 164587958) has the molecular formula C46H54N14O9 and a molecular weight of 947.03 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 164587958
• Molecular Formula: C46H54N14O9
• Molecular Weight: 947.03 g/mol
• Exact Mass: 946.42
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCN1NC(C(=O)Nc2nc3cc(C(N)=O)cc(OC)c3n2C/C=C/Cn2c(NC(=O)c3cc(C)n(CC)n3)nc3cc(C(N)=O)cc(OCCCN(C)C(=O)CCN4C(=O)C=CC4=O)c32)C=C1C
• InChI: InChI=1S/C46H54N14O9/c1-7-59-26(3)20-32(53-59)43(66)51-45-49-30-22-28(41(47)64)24-34(68-6)39(30)57(45)16-9-10-17-58-40-31(50-46(58)52-44(67)33-21-27(4)60(8-2)54-33)23-29(42(48)65)25-35(40)69-19-11-15-55(5)36(61)14-18-56-37(62)12-13-38(56)63/h9-10,12-13,20-25,32,53H,7-8,11,14-19H2,1-6H3,(H2,47,64)(H2,48,65)(H,49,51,66)(H,50,52,67)/b10-9+
• InChIKey: CDBPEGXVWNGPPG-MDZDMXLPSA-N
• XLogP: 2.22
• TPSA: 289.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.03
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 164587958) is 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCN1NC(C(=O)Nc2nc3cc(C(N)=O)cc(OC)c3n2C/C=C/Cn2c(NC(=O)c3cc(C)n(CC)n3)nc3cc(C(N)=O)cc(OCCCN(C)C(=O)CCN4C(=O)C=CC4=O)c32)C=C1C.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is CDBPEGXVWNGPPG-MDZDMXLPSA-N. The full InChI is InChI=1S/C46H54N14O9/c1-7-59-26(3)20-32(53-59)43(66)51-45-49-30-22-28(41(47)64)24-34(68-6)39(30)57(45)16-9-10-17-58-40-31(50-46(58)52-44(67)33-21-27(4)60(8-2)54-33)23-29(42(48)65)25-35(40)69-19-11-15-55(5)36(61)14-18-56-37(62)12-13-38(56)63/h9-10,12-13,20-25,32,53H,7-8,11,14-19H2,1-6H3,(H2,47,64)(H2,48,65)(H,49,51,66)(H,50,52,67)/b10-9+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 947.03 g/mol, XLogP of 2.22, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-3-methyl-1,5-dihydropyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 164587958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).