2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C32H30ClN5O5 — CID 138707321

About 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 138707321) has the molecular formula C32H30ClN5O5 and a molecular weight of 600.08 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 138707321
• Molecular Formula: C32H30ClN5O5
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C32H30ClN5O5/c1-4-5-6-26-34-28(33)27(31(40)41)38(26)18-19-7-9-21(10-8-19)25-17-23(15-16-24(25)29-35-32(42)43-36-29)20-11-13-22(14-12-20)30(39)37(2)3/h7-17H,4-6,18H2,1-3H3,(H,40,41)(H,35,36,42)
• InChIKey: ORLJBRKHXAUKSY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 138707321) is 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is ORLJBRKHXAUKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O5/c1-4-5-6-26-34-28(33)27(31(40)41)38(26)18-19-7-9-21(10-8-19)25-17-23(15-16-24(25)29-35-32(42)43-36-29)20-11-13-22(14-12-20)30(39)37(2)3/h7-17H,4-6,18H2,1-3H3,(H,40,41)(H,35,36,42).

What are the key properties of 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 600.08 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-chloro-3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 138707321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).