2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

C29H37FN4O5S — CID 20747529

About 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (PubChem CID 20747529) has the molecular formula C29H37FN4O5S and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• PubChem CID: 20747529
• Molecular Formula: C29H37FN4O5S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(F)c1)C(C(=O)NC)C(C)C
• InChI: InChI=1S/C29H37FN4O5S/c1-7-8-13-26(35)34(27(18(2)3)28(36)31-6)17-21-14-15-22(24(30)16-21)23-11-9-10-12-25(23)40(37,38)33-29-19(4)20(5)32-39-29/h9-12,14-16,18,27,33H,7-8,13,17H2,1-6H3,(H,31,36)
• InChIKey: GUDWKVBDGSCGEO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (CID 20747529) is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(F)c1)C(C(=O)NC)C(C)C.

What is the InChIKey of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The InChIKey is GUDWKVBDGSCGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O5S/c1-7-8-13-26(35)34(27(18(2)3)28(36)31-6)17-21-14-15-22(24(30)16-21)23-11-9-10-12-25(23)40(37,38)33-29-19(4)20(5)32-39-29/h9-12,14-16,18,27,33H,7-8,13,17H2,1-6H3,(H,31,36).

What are the key properties of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide has a molecular weight of 572.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-fluorophenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 20747529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).