1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C44H54N14O7 — CID 177095821

About 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 177095821) has the molecular formula C44H54N14O7 and a molecular weight of 891.01 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 177095821
• Molecular Formula: C44H54N14O7
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.43
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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)Cc2cc(C)n(C)n2)nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c21
• InChI: InChI=1S/C44H54N14O7/c1-6-58-33(16-26(2)52-58)41(62)51-43-49-31-18-28(39(45)60)20-34(63-5)37(31)56(43)12-7-8-13-57-38-32(48-42(57)50-36(59)22-30-17-27(3)54(4)53-30)19-29(40(46)61)21-35(38)64-14-9-11-55-24-44(25-55)23-47-10-15-65-44/h7-8,16-21,47H,6,9-15,22-25H2,1-5H3,(H2,45,60)(H2,46,61)(H,48,50,59)(H,49,51,62)/b8-7+
• InChIKey: XNRWWDNYDXBXTI-BQYQJAHWSA-N
• XLogP: 2.29
• TPSA: 258.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.01
LogP ≤ 5	2.29
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 177095821) is 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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)Cc2cc(C)n(C)n2)nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is XNRWWDNYDXBXTI-BQYQJAHWSA-N. The full InChI is InChI=1S/C44H54N14O7/c1-6-58-33(16-26(2)52-58)41(62)51-43-49-31-18-28(39(45)60)20-34(63-5)37(31)56(43)12-7-8-13-57-38-32(48-42(57)50-36(59)22-30-17-27(3)54(4)53-30)19-29(40(46)61)21-35(38)64-14-9-11-55-24-44(25-55)23-47-10-15-65-44/h7-8,16-21,47H,6,9-15,22-25H2,1-5H3,(H2,45,60)(H2,46,61)(H,48,50,59)(H,49,51,62)/b8-7+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]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-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 891.01 g/mol, XLogP of 2.29, 18 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-2-[[2-(1,5-dimethylpyrazol-3-yl)acetyl]amino]-7-[3-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 177095821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).