2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide

C29H35FN4O6S — CID 129224754

About 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 129224754) has the molecular formula C29H35FN4O6S and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 129224754
• Molecular Formula: C29H35FN4O6S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccc(S(C)(=O)=O)cc2)C(C)C)c1
• InChI: InChI=1S/C29H35FN4O6S/c1-18(2)24(31-25(35)22-16-19(3)6-11-23(22)30)26(36)33-14-12-29(13-15-33)27(37)32(4)28(38)34(29)17-20-7-9-21(10-8-20)41(5,39)40/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,31,35)/t24-/m1/s1
• InChIKey: UQSVUTDRVYVHGJ-XMMPIXPASA-N
• XLogP: 2.75
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (CID 129224754) is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccc(S(C)(=O)=O)cc2)C(C)C)c1.

What is the InChIKey of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The InChIKey is UQSVUTDRVYVHGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35FN4O6S/c1-18(2)24(31-25(35)22-16-19(3)6-11-23(22)30)26(36)33-14-12-29(13-15-33)27(37)32(4)28(38)34(29)17-20-7-9-21(10-8-20)41(5,39)40/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,31,35)/t24-/m1/s1.

What are the key properties of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 129224754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).