N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide

C26H36N4O6S3 — CID 118424003

About N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide

N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide (PubChem CID 118424003) has the molecular formula C26H36N4O6S3 and a molecular weight of 596.80 g/mol. Its IUPAC name is N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide.

Molecular Properties

• Compound Name: N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide
• PubChem CID: 118424003
• Molecular Formula: C26H36N4O6S3
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide
• SMILES: CNC(=O)CCOCCNS(=O)(=O)C(CCSSc1ccccn1)C(=O)N(C)CCc1ccc(C(C)=O)cc1
• InChI: InChI=1S/C26H36N4O6S3/c1-20(31)22-9-7-21(8-10-22)11-16-30(3)26(33)23(13-19-37-38-25-6-4-5-14-28-25)39(34,35)29-15-18-36-17-12-24(32)27-2/h4-10,14,23,29H,11-13,15-19H2,1-3H3,(H,27,32)
• InChIKey: GHUMUSJWTLVPKN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide?

The IUPAC name of N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide (CID 118424003) is N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide.

What is the SMILES notation for N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide?

The canonical SMILES for N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide is CNC(=O)CCOCCNS(=O)(=O)C(CCSSc1ccccn1)C(=O)N(C)CCc1ccc(C(C)=O)cc1.

What is the InChIKey of N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide?

The InChIKey is GHUMUSJWTLVPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S3/c1-20(31)22-9-7-21(8-10-22)11-16-30(3)26(33)23(13-19-37-38-25-6-4-5-14-28-25)39(34,35)29-15-18-36-17-12-24(32)27-2/h4-10,14,23,29H,11-13,15-19H2,1-3H3,(H,27,32).

What are the key properties of N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide?

N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide has a molecular weight of 596.80 g/mol, XLogP of 2.56, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetylphenyl)ethyl]-N-methyl-2-[2-[3-(methylamino)-3-oxopropoxy]ethylsulfamoyl]-4-(pyridin-2-yldisulfanyl)butanamide is sourced from PubChem (CID 118424003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).