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

C38H50N3O6+ — CID 54045105

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

[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 54045105) has the molecular formula C38H50N3O6+ and a molecular weight of 644.83 g/mol. Its IUPAC name is [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 54045105
• Molecular Formula: C38H50N3O6+
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.37
• IUPAC Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C38H49N3O6/c1-6-7-19-40(30-12-10-11-27(22-30)26-41(2,3)4)36(42)25-39-24-31(28-15-16-33-29(23-28)17-20-46-33)37(38(43)44)32(39)18-21-47-35-14-9-8-13-34(35)45-5/h8-16,22-23,31-32,37H,6-7,17-21,24-26H2,1-5H3/p+1/t31-,32+,37?/m1/s1
• InChIKey: LOZMXEGQVHAOBR-OBVAKNCFSA-O
• XLogP: 5.61
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	5.61
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,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 54045105) is [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is LOZMXEGQVHAOBR-OBVAKNCFSA-O. The full InChI is InChI=1S/C38H49N3O6/c1-6-7-19-40(30-12-10-11-27(22-30)26-41(2,3)4)36(42)25-39-24-31(28-15-16-33-29(23-28)17-20-46-33)37(38(43)44)32(39)18-21-47-35-14-9-8-13-34(35)45-5/h8-16,22-23,31-32,37H,6-7,17-21,24-26H2,1-5H3/p+1/t31-,32+,37?/m1/s1.

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

[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 644.83 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).