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

C32H48N5O4+ — CID 20870529

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

4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 20870529) has the molecular formula C32H48N5O4+ and a molecular weight of 566.77 g/mol. Its IUPAC name is 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 20870529
• Molecular Formula: C32H48N5O4+
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.37
• IUPAC Name: 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncccn1
• InChI: InChI=1S/C32H47N5O4/c1-5-6-17-35(18-7-8-19-37(2,3)4)30(38)23-36-22-26(24-10-12-28-25(21-24)14-20-41-28)31(32(39)40)27(36)11-13-29-33-15-9-16-34-29/h9-10,12,15-16,21,26-27,31H,5-8,11,13-14,17-20,22-23H2,1-4H3/p+1
• InChIKey: HPUHVGIPENCQAL-UHFFFAOYSA-O
• XLogP: 3.63
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 20870529) is 4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncccn1.

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

The InChIKey is HPUHVGIPENCQAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H47N5O4/c1-5-6-17-35(18-7-8-19-37(2,3)4)30(38)23-36-22-26(24-10-12-28-25(21-24)14-20-41-28)31(32(39)40)27(36)11-13-29-33-15-9-16-34-29/h9-10,12,15-16,21,26-27,31H,5-8,11,13-14,17-20,22-23H2,1-4H3/p+1.

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

4-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 566.77 g/mol, XLogP of 3.63, 15 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 20870529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).