1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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

C43H51N13O8 — CID 177095764

About 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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 177095764) has the molecular formula C43H51N13O8 and a molecular weight of 877.96 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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: 177095764
• Molecular Formula: C43H51N13O8
• Molecular Weight: 877.96 g/mol
• Exact Mass: 877.40
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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)Cc2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c21
• InChI: InChI=1S/C43H51N13O8/c1-5-56-32(15-25(2)52-56)40(60)51-42-49-30-16-27(38(44)58)18-33(61-4)36(30)54(42)11-6-7-12-55-37-31(48-41(55)50-35(57)20-29-21-47-26(3)64-29)17-28(39(45)59)19-34(37)62-13-8-10-53-23-43(24-53)22-46-9-14-63-43/h6-7,15-19,21,46H,5,8-14,20,22-24H2,1-4H3,(H2,44,58)(H2,45,59)(H,48,50,57)(H,49,51,60)/b7-6+
• InChIKey: IVPQBHCEOMRZTQ-VOTSOKGWSA-N
• XLogP: 2.55
• TPSA: 266.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.96
LogP ≤ 5	2.55
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-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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 177095764) is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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)Cc2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCN3CC4(CNCCO4)C3)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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 IVPQBHCEOMRZTQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C43H51N13O8/c1-5-56-32(15-25(2)52-56)40(60)51-42-49-30-16-27(38(44)58)18-33(61-4)36(30)54(42)11-6-7-12-55-37-31(48-41(55)50-35(57)20-29-21-47-26(3)64-29)17-28(39(45)59)19-34(37)62-13-8-10-53-23-43(24-53)22-46-9-14-63-43/h6-7,15-19,21,46H,5,8-14,20,22-24H2,1-4H3,(H2,44,58)(H2,45,59)(H,48,50,57)(H,49,51,60)/b7-6+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-methyl-1,3-oxazol-5-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-(2-methyl-1,3-oxazol-5-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 877.96 g/mol, XLogP of 2.55, 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-(2-methyl-1,3-oxazol-5-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 177095764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).