4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide

C24H45N3O8S — CID 167643583

About 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide

4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide (PubChem CID 167643583) has the molecular formula C24H45N3O8S and a molecular weight of 535.70 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide
• PubChem CID: 167643583
• Molecular Formula: C24H45N3O8S
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.29
• IUPAC Name: 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide
• SMILES: CCC(=O)NC(CC(C)C)C(=O)NCCOCCOCCOCCOCCC(=O)NC(CS)C(C)=O
• InChI: InChI=1S/C24H45N3O8S/c1-5-22(29)26-20(16-18(2)3)24(31)25-7-9-33-11-13-35-15-14-34-12-10-32-8-6-23(30)27-21(17-36)19(4)28/h18,20-21,36H,5-17H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)
• InChIKey: PNCXSWHBQNWNPE-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 141.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide?

The IUPAC name of 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide (CID 167643583) is 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide.

What is the SMILES notation for 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide?

The canonical SMILES for 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide is CCC(=O)NC(CC(C)C)C(=O)NCCOCCOCCOCCOCCC(=O)NC(CS)C(C)=O.

What is the InChIKey of 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide?

The InChIKey is PNCXSWHBQNWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O8S/c1-5-22(29)26-20(16-18(2)3)24(31)25-7-9-33-11-13-35-15-14-34-12-10-32-8-6-23(30)27-21(17-36)19(4)28/h18,20-21,36H,5-17H2,1-4H3,(H,25,31)(H,26,29)(H,27,30).

What are the key properties of 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide?

4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide has a molecular weight of 535.70 g/mol, XLogP of 0.50, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-[2-[2-[3-oxo-3-[(3-oxo-1-sulfanylbutan-2-yl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-(propanoylamino)pentanamide is sourced from PubChem (CID 167643583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).