4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid

C30H38N2O3 — CID 139750306

About 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid

4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid (PubChem CID 139750306) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
• PubChem CID: 139750306
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
• SMILES: CCc1c(C(=O)c2cccc(NC(C)c3ccc(CC(C)C)cc3)c2)cc(CCCC(=O)O)n1C
• InChI: InChI=1S/C30H38N2O3/c1-6-28-27(19-26(32(28)5)11-8-12-29(33)34)30(35)24-9-7-10-25(18-24)31-21(4)23-15-13-22(14-16-23)17-20(2)3/h7,9-10,13-16,18-21,31H,6,8,11-12,17H2,1-5H3,(H,33,34)
• InChIKey: JUEIFRTWOWBFSR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid?

The IUPAC name of 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid (CID 139750306) is 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid.

What is the SMILES notation for 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid?

The canonical SMILES for 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid is CCc1c(C(=O)c2cccc(NC(C)c3ccc(CC(C)C)cc3)c2)cc(CCCC(=O)O)n1C.

What is the InChIKey of 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid?

The InChIKey is JUEIFRTWOWBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-6-28-27(19-26(32(28)5)11-8-12-29(33)34)30(35)24-9-7-10-25(18-24)31-21(4)23-15-13-22(14-16-23)17-20(2)3/h7,9-10,13-16,18-21,31H,6,8,11-12,17H2,1-5H3,(H,33,34).

What are the key properties of 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid?

4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid has a molecular weight of 474.65 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 139750306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).