3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid

C33H44N2O6 — CID 67490674

About 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid

3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (PubChem CID 67490674) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 67490674
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
• SMILES: CCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCC3(C)COC3)cc2c1C
• InChI: InChI=1S/C33H44N2O6/c1-6-7-8-9-22(2)30(34-25-12-10-24(11-13-25)32(38)35(5)17-16-29(36)37)31-23(3)27-18-26(14-15-28(27)41-31)40-21-33(4)19-39-20-33/h10-15,18,22,30,34H,6-9,16-17,19-21H2,1-5H3,(H,36,37)
• InChIKey: SHGDTXWWQYICEI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 101.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid (CID 67490674) is 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is CCCCCC(C)C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)c1oc2ccc(OCC3(C)COC3)cc2c1C.

What is the InChIKey of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is SHGDTXWWQYICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-6-7-8-9-22(2)30(34-25-12-10-24(11-13-25)32(38)35(5)17-16-29(36)37)31-23(3)27-18-26(14-15-28(27)41-31)40-21-33(4)19-39-20-33/h10-15,18,22,30,34H,6-9,16-17,19-21H2,1-5H3,(H,36,37).

What are the key properties of 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid?

3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 564.72 g/mol, XLogP of 7.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67490674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).