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

C34H47N4O5+ — CID 54046007

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

[3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 54046007) has the molecular formula C34H47N4O5+ and a molecular weight of 591.77 g/mol. Its IUPAC name is [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 54046007
• Molecular Formula: C34H47N4O5+
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.35
• IUPAC Name: [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C34H46N4O5/c1-5-6-16-37(27-10-7-9-24(18-27)23-38(2,3)4)32(40)22-36-20-28(25-12-13-30-26(19-25)14-17-43-30)33(34(41)42)29(36)21-35-15-8-11-31(35)39/h7,9-10,12-13,18-19,28-29,33H,5-6,8,11,14-17,20-23H2,1-4H3/p+1/t28-,29+,33?/m1/s1
• InChIKey: LPQDSALUKAYEMW-GIILZSEGSA-O
• XLogP: 3.75
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	3.75
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-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 54046007) is [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CN1CCCC1=O)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is LPQDSALUKAYEMW-GIILZSEGSA-O. The full InChI is InChI=1S/C34H46N4O5/c1-5-6-16-37(27-10-7-9-24(18-27)23-38(2,3)4)32(40)22-36-20-28(25-12-13-30-26(19-25)14-17-43-30)33(34(41)42)29(36)21-35-15-8-11-31(35)39/h7,9-10,12-13,18-19,28-29,33H,5-6,8,11,14-17,20-23H2,1-4H3/p+1/t28-,29+,33?/m1/s1.

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

[3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 591.77 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).