3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C32H47N4O5+ — CID 58848464

About 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 58848464) has the molecular formula C32H47N4O5+ and a molecular weight of 567.75 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 58848464
• Molecular Formula: C32H47N4O5+
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.35
• IUPAC Name: 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O
• InChI: InChI=1S/C32H46N4O5/c1-5-6-15-33(17-9-19-36(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)13-18-34-16-8-7-10-29(34)37/h7-8,10-12,16,21,26-27,31H,5-6,9,13-15,17-20,22-23H2,1-4H3/p+1/t26-,27+,31-/m1/s1
• InChIKey: HFJAJHQJKKFWLQ-FMVCKAMOSA-O
• XLogP: 3.07
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	3.07
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-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 58848464) is 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O.

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

The InChIKey is HFJAJHQJKKFWLQ-FMVCKAMOSA-O. The full InChI is InChI=1S/C32H46N4O5/c1-5-6-15-33(17-9-19-36(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)13-18-34-16-8-7-10-29(34)37/h7-8,10-12,16,21,26-27,31H,5-6,9,13-15,17-20,22-23H2,1-4H3/p+1/t26-,27+,31-/m1/s1.

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

3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 567.75 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58848464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).