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

C37H48N3O6+ — CID 58848029

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

[3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 58848029) has the molecular formula C37H48N3O6+ and a molecular weight of 630.81 g/mol. Its IUPAC name is [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 58848029
• Molecular Formula: C37H48N3O6+
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.35
• IUPAC Name: [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C37H47N3O6/c1-6-7-18-39(29-12-10-11-26(20-29)24-40(2,3)4)35(41)23-38-22-30(27-15-16-32-28(21-27)17-19-45-32)36(37(42)43)31(38)25-46-34-14-9-8-13-33(34)44-5/h8-16,20-21,30-31,36H,6-7,17-19,22-25H2,1-5H3/p+1/t30-,31+,36-/m1/s1
• InChIKey: CREUTKZWIRKFGI-JVKRNHJYSA-O
• XLogP: 5.22
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.22
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-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 58848029) is [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is CREUTKZWIRKFGI-JVKRNHJYSA-O. The full InChI is InChI=1S/C37H47N3O6/c1-6-7-18-39(29-12-10-11-26(20-29)24-40(2,3)4)35(41)23-38-22-30(27-15-16-32-28(21-27)17-19-45-32)36(37(42)43)31(38)25-46-34-14-9-8-13-33(34)44-5/h8-16,20-21,30-31,36H,6-7,17-19,22-25H2,1-5H3/p+1/t30-,31+,36-/m1/s1.

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

[3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 630.81 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58848029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).