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

C36H51N4O5+ — CID 58848001

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

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 58848001) has the molecular formula C36H51N4O5+ and a molecular weight of 619.83 g/mol. Its IUPAC name is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 58848001
• Molecular Formula: C36H51N4O5+
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.39
• IUPAC Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1Cc2ccccc2C1=O
• InChI: InChI=1S/C36H50N4O5/c1-5-6-17-37(18-9-10-20-40(2,3)4)33(41)25-39-24-30(26-13-14-32-27(22-26)16-21-45-32)34(36(43)44)31(39)15-19-38-23-28-11-7-8-12-29(28)35(38)42/h7-8,11-14,22,30-31,34H,5-6,9-10,15-21,23-25H2,1-4H3/p+1/t30-,31+,34-/m1/s1
• InChIKey: XIZHBOPDVFLHOW-JSWXEYCZSA-O
• XLogP: 4.25
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 58848001) is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1Cc2ccccc2C1=O.

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

The InChIKey is XIZHBOPDVFLHOW-JSWXEYCZSA-O. The full InChI is InChI=1S/C36H50N4O5/c1-5-6-17-37(18-9-10-20-40(2,3)4)33(41)25-39-24-30(26-13-14-32-27(22-26)16-21-45-32)34(36(43)44)31(39)15-19-38-23-28-11-7-8-12-29(28)35(38)42/h7-8,11-14,22,30-31,34H,5-6,9-10,15-21,23-25H2,1-4H3/p+1/t30-,31+,34-/m1/s1.

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

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 619.83 g/mol, XLogP of 4.25, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 58848001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).