3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C30H42ClN3O5S — CID 71581689

About 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 71581689) has the molecular formula C30H42ClN3O5S and a molecular weight of 592.20 g/mol. Its IUPAC name is 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 71581689
• Molecular Formula: C30H42ClN3O5S
• Molecular Weight: 592.20 g/mol
• Exact Mass: 591.25
• IUPAC Name: 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CC(C(=O)O)C3)c(C)n2CC2CCCCC2)c(Cl)c1C
• InChI: InChI=1S/C30H42ClN3O5S/c1-6-30(4,5)33-40(38,39)26-13-12-23(27(31)18(26)2)25-16-24(28(35)32-22-14-21(15-22)29(36)37)19(3)34(25)17-20-10-8-7-9-11-20/h12-13,16,20-22,33H,6-11,14-15,17H2,1-5H3,(H,32,35)(H,36,37)
• InChIKey: GKHAYTOXJLGWAR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.20
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 71581689) is 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is CCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CC(C(=O)O)C3)c(C)n2CC2CCCCC2)c(Cl)c1C.

What is the InChIKey of 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is GKHAYTOXJLGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O5S/c1-6-30(4,5)33-40(38,39)26-13-12-23(27(31)18(26)2)25-16-24(28(35)32-22-14-21(15-22)29(36)37)19(3)34(25)17-20-10-8-7-9-11-20/h12-13,16,20-22,33H,6-11,14-15,17H2,1-5H3,(H,32,35)(H,36,37).

What are the key properties of 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?

3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 592.20 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).