4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C32H53N3O3S — CID 166921057

About 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166921057) has the molecular formula C32H53N3O3S and a molecular weight of 559.86 g/mol. Its IUPAC name is 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 166921057
• Molecular Formula: C32H53N3O3S
• Molecular Weight: 559.86 g/mol
• Exact Mass: 559.38
• IUPAC Name: 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2c(SCCCCCCCCCCCCN(C(C)C)C(C)C)cccc2C1=O
• InChI: InChI=1S/C32H53N3O3S/c1-25(2)34(26(3)4)21-14-12-10-8-6-7-9-11-13-15-22-39-30-18-16-17-28-29(30)23-35(32(28)38)27(24-36)19-20-31(37)33-5/h16-18,24-27H,6-15,19-23H2,1-5H3,(H,33,37)
• InChIKey: ORJUSANBJPJENZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.86
LogP ≤ 5	6.85
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-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166921057) is 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(SCCCCCCCCCCCCN(C(C)C)C(C)C)cccc2C1=O.

What is the InChIKey of 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is ORJUSANBJPJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O3S/c1-25(2)34(26(3)4)21-14-12-10-8-6-7-9-11-13-15-22-39-30-18-16-17-28-29(30)23-35(32(28)38)27(24-36)19-20-31(37)33-5/h16-18,24-27H,6-15,19-23H2,1-5H3,(H,33,37).

What are the key properties of 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 559.86 g/mol, XLogP of 6.85, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).