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

C35H52N3O6+ — CID 54358992

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

4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 54358992) has the molecular formula C35H52N3O6+ and a molecular weight of 610.82 g/mol. Its IUPAC name is 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 54358992
• Molecular Formula: C35H52N3O6+
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.39
• IUPAC Name: 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC
• InChI: InChI=1S/C35H51N3O6/c1-6-7-18-36(19-10-11-20-38(2,3)4)33(39)25-37-24-28(26-14-15-30-27(23-26)16-21-43-30)34(35(40)41)29(37)17-22-44-32-13-9-8-12-31(32)42-5/h8-9,12-15,23,28-29,34H,6-7,10-11,16-22,24-25H2,1-5H3/p+1/t28-,29+,34?/m1/s1
• InChIKey: ULDCADWDRWJRRG-NIEPVDEBSA-O
• XLogP: 4.68
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	4.68
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-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The IUPAC name of 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 54358992) is 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

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

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

The InChIKey is ULDCADWDRWJRRG-NIEPVDEBSA-O. The full InChI is InChI=1S/C35H51N3O6/c1-6-7-18-36(19-10-11-20-38(2,3)4)33(39)25-37-24-28(26-14-15-30-27(23-26)16-21-43-30)34(35(40)41)29(37)17-22-44-32-13-9-8-12-31(32)42-5/h8-9,12-15,23,28-29,34H,6-7,10-11,16-22,24-25H2,1-5H3/p+1/t28-,29+,34?/m1/s1.

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

4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 610.82 g/mol, XLogP of 4.68, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 54358992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).