4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid

C29H38N4O6S — CID 69261442

IUPAC4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
SMILESCCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H38N4O6S/c1-5-33(40(37,38)23-9-6-21(7-10-23)30-26(34)12-13-27(35)36)22-8-11-25-24(18-22)31-28(29(2,3)4)32(25)19-20-14-16-39-17-15-20/h6-11,18,20H,5,12-17,19H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyOVHZNAOMHXKEFS-UHFFFAOYSA-N
MW570.71 g/mol
LogP4.78
Rot. Bonds10

About 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid

4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid (PubChem CID 69261442) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
PubChem CID69261442
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
SMILESCCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C29H38N4O6S/c1-5-33(40(37,38)23-9-6-21(7-10-23)30-26(34)12-13-27(35)36)22-8-11-25-24(18-22)31-28(29(2,3)4)32(25)19-20-14-16-39-17-15-20/h6-11,18,20H,5,12-17,19H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyOVHZNAOMHXKEFS-UHFFFAOYSA-N
XLogP4.78
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid (CID 69261442) is 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid is CCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is OVHZNAOMHXKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-5-33(40(37,38)23-9-6-21(7-10-23)30-26(34)12-13-27(35)36)22-8-11-25-24(18-22)31-28(29(2,3)4)32(25)19-20-14-16-39-17-15-20/h6-11,18,20H,5,12-17,19H2,1-4H3,(H,30,34)(H,35,36).
What are the key properties of 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid?
4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 570.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 69261442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).