10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide

C29H46N6O5S — CID 66817981

About 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide

10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide (PubChem CID 66817981) has the molecular formula C29H46N6O5S and a molecular weight of 590.79 g/mol. Its IUPAC name is 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide.

Molecular Properties

• Compound Name: 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide
• PubChem CID: 66817981
• Molecular Formula: C29H46N6O5S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.33
• IUPAC Name: 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCC(N)=O)NC2=O
• InChI: InChI=1S/C29H46N6O5S/c1-21-19-23(34(3)28(31)38)20-22(2)24(21)13-18-41(39,40)35-16-14-29(15-17-35)27(37)32-26(33-29)12-10-8-6-4-5-7-9-11-25(30)36/h19-20H,4-18H2,1-3H3,(H2,30,36)(H2,31,38)(H,32,33,37)
• InChIKey: WBVLOIDVPOUSTG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 168.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide?

The IUPAC name of 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide (CID 66817981) is 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide.

What is the SMILES notation for 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide?

The canonical SMILES for 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCC(N)=O)NC2=O.

What is the InChIKey of 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide?

The InChIKey is WBVLOIDVPOUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O5S/c1-21-19-23(34(3)28(31)38)20-22(2)24(21)13-18-41(39,40)35-16-14-29(15-17-35)27(37)32-26(33-29)12-10-8-6-4-5-7-9-11-25(30)36/h19-20H,4-18H2,1-3H3,(H2,30,36)(H2,31,38)(H,32,33,37).

What are the key properties of 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide?

10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide has a molecular weight of 590.79 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide is sourced from PubChem (CID 66817981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).