4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid

C38H46N2O3 — CID 139750262

About 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid

4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid (PubChem CID 139750262) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid
• PubChem CID: 139750262
• Molecular Formula: C38H46N2O3
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.35
• IUPAC Name: 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid
• SMILES: CCn1cc(CCCC(=O)O)cc1C(=O)c1cccc(NC(c2ccc(CC(C)C)cc2)c2ccc(CC(C)C)cc2)c1
• InChI: InChI=1S/C38H46N2O3/c1-6-40-25-30(9-7-12-36(41)42)23-35(40)38(43)33-10-8-11-34(24-33)39-37(31-17-13-28(14-18-31)21-26(2)3)32-19-15-29(16-20-32)22-27(4)5/h8,10-11,13-20,23-27,37,39H,6-7,9,12,21-22H2,1-5H3,(H,41,42)
• InChIKey: UHAJVVHJNBHJHX-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid?

The IUPAC name of 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid (CID 139750262) is 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid is CCn1cc(CCCC(=O)O)cc1C(=O)c1cccc(NC(c2ccc(CC(C)C)cc2)c2ccc(CC(C)C)cc2)c1.

What is the InChIKey of 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid?

The InChIKey is UHAJVVHJNBHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O3/c1-6-40-25-30(9-7-12-36(41)42)23-35(40)38(43)33-10-8-11-34(24-33)39-37(31-17-13-28(14-18-31)21-26(2)3)32-19-15-29(16-20-32)22-27(4)5/h8,10-11,13-20,23-27,37,39H,6-7,9,12,21-22H2,1-5H3,(H,41,42).

What are the key properties of 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid?

4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid has a molecular weight of 578.80 g/mol, XLogP of 8.74, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid is sourced from PubChem (CID 139750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).