3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C30H38N2O6 — CID 123646568

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 123646568) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 123646568
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1CCCn1c(O)ccc1O
• InChI: InChI=1S/C30H38N2O6/c1-20(2)18-31(25(17-30(35)36)23-8-9-26-24(16-23)12-14-38-26)19-21-6-7-22(27(15-21)37-3)5-4-13-32-28(33)10-11-29(32)34/h6-11,15-16,20,25,33-34H,4-5,12-14,17-19H2,1-3H3,(H,35,36)
• InChIKey: DURXCGKRABCELI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 123646568) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1CCCn1c(O)ccc1O.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The InChIKey is DURXCGKRABCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-20(2)18-31(25(17-30(35)36)23-8-9-26-24(16-23)12-14-38-26)19-21-6-7-22(27(15-21)37-3)5-4-13-32-28(33)10-11-29(32)34/h6-11,15-16,20,25,33-34H,4-5,12-14,17-19H2,1-3H3,(H,35,36).

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 123646568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).