4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

C₃₇H₄₁N₁₃O₇ — CID 155786973

About 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (PubChem CID 155786973) has the molecular formula C₃₇H₄₁N₁₃O₇ and a molecular weight of 779.82 g/mol. Its IUPAC name is 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• PubChem CID: 155786973
• Molecular Formula: C₃₇H₄₁N₁₃O₇
• Molecular Weight: 779.82 g/mol
• Exact Mass: 779.33
• IUPAC Name: 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21
• InChI: InChI=1S/C37H41N13O7/c1-5-49-26(14-20(3)45-49)34(55)43-36-41-24-16-22(31(38)53)18-28(57-13-9-10-29(51)52)30(24)47(36)11-7-8-12-48-33-25(17-23(19-40-33)32(39)54)42-37(48)44-35(56)27-15-21(4)46-50(27)6-2/h7-8,14-19H,5-6,9-13H2,1-4H3,(H2,38,53)(H2,39,54)(H,51,52)(H,41,43,55)(H,42,44,56)/b8-7+
• InChIKey: SJKPRMCCECJIQO-BQYQJAHWSA-N
• XLogP: 3.03
• TPSA: 275.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.82
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The IUPAC name of 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (CID 155786973) is 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

What is the SMILES notation for 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The canonical SMILES for 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21.

What is the InChIKey of 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The InChIKey is SJKPRMCCECJIQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C37H41N13O7/c1-5-49-26(14-20(3)45-49)34(55)43-36-41-24-16-22(31(38)53)18-28(57-13-9-10-29(51)52)30(24)47(36)11-7-8-12-48-33-25(17-23(19-40-33)32(39)54)42-37(48)44-35(56)27-15-21(4)46-50(27)6-2/h7-8,14-19H,5-6,9-13H2,1-4H3,(H2,38,53)(H2,39,54)(H,51,52)(H,41,43,55)(H,42,44,56)/b8-7+.

What are the key properties of 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid has a molecular weight of 779.82 g/mol, XLogP of 3.03, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is sourced from PubChem (CID 155786973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786973 — identifiers, structure, computed properties (public domain)

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