4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

C32H51N4O5+ — CID 20870512

About 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 20870512) has the molecular formula C32H51N4O5+ and a molecular weight of 571.78 g/mol. Its IUPAC name is 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 20870512
• Molecular Formula: C32H51N4O5+
• Molecular Weight: 571.78 g/mol
• Exact Mass: 571.39
• IUPAC Name: 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCCC1=O
• InChI: InChI=1S/C32H50N4O5/c1-5-6-15-33(16-7-8-19-36(2,3)4)30(38)23-35-22-26(24-11-12-28-25(21-24)14-20-41-28)31(32(39)40)27(35)13-18-34-17-9-10-29(34)37/h11-12,21,26-27,31H,5-10,13-20,22-23H2,1-4H3/p+1
• InChIKey: YZIKOOKHGQMDTP-UHFFFAOYSA-O
• XLogP: 3.22
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.78
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The IUPAC name of 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 20870512) is 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

What is the SMILES notation for 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The canonical SMILES for 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1CCCC1=O.

What is the InChIKey of 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The InChIKey is YZIKOOKHGQMDTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H50N4O5/c1-5-6-15-33(16-7-8-19-36(2,3)4)30(38)23-35-22-26(24-11-12-28-25(21-24)14-20-41-28)31(32(39)40)27(35)13-18-34-17-9-10-29(34)37/h11-12,21,26-27,31H,5-10,13-20,22-23H2,1-4H3/p+1.

What are the key properties of 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 571.78 g/mol, XLogP of 3.22, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 20870512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).