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

C32H47N4O4+ — CID 20870000

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

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 20870000) has the molecular formula C32H47N4O4+ and a molecular weight of 551.75 g/mol. Its IUPAC name is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 20870000
• Molecular Formula: C32H47N4O4+
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.36
• IUPAC Name: 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1
• InChI: InChI=1S/C32H46N4O4/c1-5-6-17-34(18-9-19-36(2,3)4)30(37)23-35-22-27(24-11-14-29-25(21-24)15-20-40-29)31(32(38)39)28(35)13-12-26-10-7-8-16-33-26/h7-8,10-11,14,16,21,27-28,31H,5-6,9,12-13,15,17-20,22-23H2,1-4H3/p+1
• InChIKey: JVQLDMMANCRAOX-UHFFFAOYSA-O
• XLogP: 3.84
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 20870000) is 3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1ccccn1.

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

The InChIKey is JVQLDMMANCRAOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H46N4O4/c1-5-6-17-34(18-9-19-36(2,3)4)30(37)23-35-22-27(24-11-14-29-25(21-24)15-20-40-29)31(32(38)39)28(35)13-12-26-10-7-8-16-33-26/h7-8,10-11,14,16,21,27-28,31H,5-6,9,12-13,15,17-20,22-23H2,1-4H3/p+1.

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

3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 551.75 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 20870000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).