4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

C₃₉H₄₂N₁₀O₉S — CID 155786956

About 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (PubChem CID 155786956) has the molecular formula C₃₉H₄₂N₁₀O₉S and a molecular weight of 826.89 g/mol. Its IUPAC name is 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• PubChem CID: 155786956
• Molecular Formula: C₃₉H₄₂N₁₀O₉S
• Molecular Weight: 826.89 g/mol
• Exact Mass: 826.29
• IUPAC Name: 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21
• InChI: InChI=1S/C39H42N10O9S/c1-6-23-32(58-19(3)42-23)36(54)46-38-44-25-15-21(34(40)52)17-27(56-5)30(25)48(38)12-8-9-13-49-31-26(16-22(35(41)53)18-28(31)57-14-10-11-29(50)51)45-39(49)47-37(55)33-24(7-2)43-20(4)59-33/h8-9,15-18H,6-7,10-14H2,1-5H3,(H2,40,52)(H2,41,53)(H,50,51)(H,44,46,54)(H,45,47,55)/b9-8+
• InChIKey: OHFNMRDJLJXAIQ-CMDGGOBGSA-N
• XLogP: 4.78
• TPSA: 274.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.89
LogP ≤ 5	4.78
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-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The IUPAC name of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (CID 155786956) is 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

What is the SMILES notation for 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The canonical SMILES for 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21.

What is the InChIKey of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The InChIKey is OHFNMRDJLJXAIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C39H42N10O9S/c1-6-23-32(58-19(3)42-23)36(54)46-38-44-25-15-21(34(40)52)17-27(56-5)30(25)48(38)12-8-9-13-49-31-26(16-22(35(41)53)18-28(31)57-14-10-11-29(50)51)45-39(49)47-37(55)33-24(7-2)43-20(4)59-33/h8-9,15-18H,6-7,10-14H2,1-5H3,(H2,40,52)(H2,41,53)(H,50,51)(H,44,46,54)(H,45,47,55)/b9-8+.

What are the key properties of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid has a molecular weight of 826.89 g/mol, XLogP of 4.78, 18 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-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is sourced from PubChem (CID 155786956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786956 — identifiers, structure, computed properties (public domain)

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