3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C28H26N2O6 — CID 70651763

About 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70651763) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• PubChem CID: 70651763
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• SMILES: COc1ccc2oc(C(=O)NC(Cc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)C(=O)O)cc2c1
• InChI: InChI=1S/C28H26N2O6/c1-30(2)27(32)20-6-4-5-19(14-20)18-9-7-17(8-10-18)13-23(28(33)34)29-26(31)25-16-21-15-22(35-3)11-12-24(21)36-25/h4-12,14-16,23H,13H2,1-3H3,(H,29,31)(H,33,34)
• InChIKey: RAGJBLOGZDACIX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70651763) is 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)NC(Cc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)C(=O)O)cc2c1.

What is the InChIKey of 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The InChIKey is RAGJBLOGZDACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-30(2)27(32)20-6-4-5-19(14-20)18-9-7-17(8-10-18)13-23(28(33)34)29-26(31)25-16-21-15-22(35-3)11-12-24(21)36-25/h4-12,14-16,23H,13H2,1-3H3,(H,29,31)(H,33,34).

What are the key properties of 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 486.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70651763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).