4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C28H45N3O3S — CID 166921154

About 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166921154) has the molecular formula C28H45N3O3S and a molecular weight of 503.75 g/mol. Its IUPAC name is 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 166921154
• Molecular Formula: C28H45N3O3S
• Molecular Weight: 503.75 g/mol
• Exact Mass: 503.32
• IUPAC Name: 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2c(SCCCCCCCCN(C(C)C)C(C)C)cccc2C1=O
• InChI: InChI=1S/C28H45N3O3S/c1-21(2)30(22(3)4)17-10-8-6-7-9-11-18-35-26-14-12-13-24-25(26)19-31(28(24)34)23(20-32)15-16-27(33)29-5/h12-14,20-23H,6-11,15-19H2,1-5H3,(H,29,33)
• InChIKey: PREHABRLGPQTDJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166921154) is 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(SCCCCCCCCN(C(C)C)C(C)C)cccc2C1=O.

What is the InChIKey of 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is PREHABRLGPQTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3S/c1-21(2)30(22(3)4)17-10-8-6-7-9-11-18-35-26-14-12-13-24-25(26)19-31(28(24)34)23(20-32)15-16-27(33)29-5/h12-14,20-23H,6-11,15-19H2,1-5H3,(H,29,33).

What are the key properties of 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 503.75 g/mol, XLogP of 5.29, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).