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

C31H47N4O5+ — CID 20870014

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

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 20870014) has the molecular formula C31H47N4O5+ and a molecular weight of 555.74 g/mol. Its IUPAC name is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 20870014
• Molecular Formula: C31H47N4O5+
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.35
• IUPAC Name: 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncc(C)o1
• InChI: InChI=1S/C31H46N4O5/c1-6-7-14-33(15-8-16-35(3,4)5)29(36)21-34-20-25(23-9-11-27-24(18-23)13-17-39-27)30(31(37)38)26(34)10-12-28-32-19-22(2)40-28/h9,11,18-19,25-26,30H,6-8,10,12-17,20-21H2,1-5H3/p+1
• InChIKey: IZNIPZVNMIWYQR-UHFFFAOYSA-O
• XLogP: 3.74
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 20870014) is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ncc(C)o1.

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

The InChIKey is IZNIPZVNMIWYQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H46N4O5/c1-6-7-14-33(15-8-16-35(3,4)5)29(36)21-34-20-25(23-9-11-27-24(18-23)13-17-39-27)30(31(37)38)26(34)10-12-28-32-19-22(2)40-28/h9,11,18-19,25-26,30H,6-8,10,12-17,20-21H2,1-5H3/p+1.

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

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 555.74 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 20870014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).