2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C30H31N3O5S2 — CID 10053916

About 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 10053916) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 10053916
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C30H31N3O5S2/c1-3-4-14-26-31-29(39-2)28(30(35)36)33(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)40(37,38)32-27(34)19-21-10-6-5-7-11-21/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: LPQRGUKDPVNOFS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 10053916) is 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Cc2ccccc2)cc1.

What is the InChIKey of 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is LPQRGUKDPVNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-3-4-14-26-31-29(39-2)28(30(35)36)33(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)40(37,38)32-27(34)19-21-10-6-5-7-11-21/h5-13,15-18H,3-4,14,19-20H2,1-2H3,(H,32,34)(H,35,36).

What are the key properties of 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 577.73 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 10053916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).