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

C35H41FN4O5S — CID 20747539

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

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 20747539) has the molecular formula C35H41FN4O5S and a molecular weight of 648.80 g/mol. Its IUPAC name is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
• PubChem CID: 20747539
• Molecular Formula: C35H41FN4O5S
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.28
• IUPAC Name: 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C(=O)NCc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C35H41FN4O5S/c1-6-7-12-32(41)40(33(23(2)3)34(42)37-21-26-15-19-29(36)20-16-26)22-27-13-17-28(18-14-27)30-10-8-9-11-31(30)46(43,44)39-35-24(4)25(5)38-45-35/h8-11,13-20,23,33,39H,6-7,12,21-22H2,1-5H3,(H,37,42)
• InChIKey: WEYCMEYPMYWNOT-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	6.76
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]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?

The IUPAC name of 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 20747539) is 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

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

The canonical SMILES for 2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(C(=O)NCc1ccc(F)cc1)C(C)C.

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

The InChIKey is WEYCMEYPMYWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O5S/c1-6-7-12-32(41)40(33(23(2)3)34(42)37-21-26-15-19-29(36)20-16-26)22-27-13-17-28(18-14-27)30-10-8-9-11-31(30)46(43,44)39-35-24(4)25(5)38-45-35/h8-11,13-20,23,33,39H,6-7,12,21-22H2,1-5H3,(H,37,42).

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

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 648.80 g/mol, XLogP of 6.76, 14 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]phenyl]methyl-pentanoylamino]-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 20747539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).