12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid

C31H49N5O6S — CID 66817476

About 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid

12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid (PubChem CID 66817476) has the molecular formula C31H49N5O6S and a molecular weight of 619.83 g/mol. Its IUPAC name is 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid
• PubChem CID: 66817476
• Molecular Formula: C31H49N5O6S
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.34
• IUPAC Name: 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCCCC(=O)O)NC2=O
• InChI: InChI=1S/C31H49N5O6S/c1-23-21-25(35(3)30(32)40)22-24(2)26(23)15-20-43(41,42)36-18-16-31(17-19-36)29(39)33-27(34-31)13-11-9-7-5-4-6-8-10-12-14-28(37)38/h21-22H,4-20H2,1-3H3,(H2,32,40)(H,37,38)(H,33,34,39)
• InChIKey: HFJFGFYYJFMIKL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 162.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	4.43
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 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid?

The IUPAC name of 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid (CID 66817476) is 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid.

What is the SMILES notation for 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid?

The canonical SMILES for 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCCCC(=O)O)NC2=O.

What is the InChIKey of 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid?

The InChIKey is HFJFGFYYJFMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O6S/c1-23-21-25(35(3)30(32)40)22-24(2)26(23)15-20-43(41,42)36-18-16-31(17-19-36)29(39)33-27(34-31)13-11-9-7-5-4-6-8-10-12-14-28(37)38/h21-22H,4-20H2,1-3H3,(H2,32,40)(H,37,38)(H,33,34,39).

What are the key properties of 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid?

12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid has a molecular weight of 619.83 g/mol, XLogP of 4.43, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid is sourced from PubChem (CID 66817476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).