3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide

C28H49N3O7S — CID 158910983

About 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide

3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide (PubChem CID 158910983) has the molecular formula C28H49N3O7S and a molecular weight of 571.78 g/mol. Its IUPAC name is 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
• PubChem CID: 158910983
• Molecular Formula: C28H49N3O7S
• Molecular Weight: 571.78 g/mol
• Exact Mass: 571.33
• IUPAC Name: 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
• SMILES: CCCCCNC(=O)CCOCCOCCCC(=O)CCN1C(=O)CC(SCCC(=O)NCCCCC)C1=O
• InChI: InChI=1S/C28H49N3O7S/c1-3-5-7-14-29-25(33)12-18-38-20-19-37-17-9-10-23(32)11-16-31-27(35)22-24(28(31)36)39-21-13-26(34)30-15-8-6-4-2/h24H,3-22H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: JGQJEWQCNYFLIQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.78
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide?

The IUPAC name of 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide (CID 158910983) is 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide.

What is the SMILES notation for 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide?

The canonical SMILES for 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide is CCCCCNC(=O)CCOCCOCCCC(=O)CCN1C(=O)CC(SCCC(=O)NCCCCC)C1=O.

What is the InChIKey of 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide?

The InChIKey is JGQJEWQCNYFLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O7S/c1-3-5-7-14-29-25(33)12-18-38-20-19-37-17-9-10-23(32)11-16-31-27(35)22-24(28(31)36)39-21-13-26(34)30-15-8-6-4-2/h24H,3-22H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide?

3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide has a molecular weight of 571.78 g/mol, XLogP of 3.01, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide is sourced from PubChem (CID 158910983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).