2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid

C28H29FN4O6S2 — CID 18324376

IUPAC2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O6S2/c1-41(37,38)15-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)39-25(27-31-12-14-40-27)17-33-13-11-30-18-33/h3-4,6-9,11-14,16,18,24-25H,2,5,10,15,17H2,1H3,(H,32,34)(H,35,36)
InChIKeyUYBVQPDAGMHIPE-UHFFFAOYSA-N
MW600.69 g/mol
LogP3.70
Rot. Bonds14

About 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 18324376) has the molecular formula C28H29FN4O6S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID18324376
Molecular FormulaC28H29FN4O6S2
Molecular Weight600.69 g/mol
Exact Mass600.15
IUPAC Name2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H29FN4O6S2/c1-41(37,38)15-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)39-25(27-31-12-14-40-27)17-33-13-11-30-18-33/h3-4,6-9,11-14,16,18,24-25H,2,5,10,15,17H2,1H3,(H,32,34)(H,35,36)
InChIKeyUYBVQPDAGMHIPE-UHFFFAOYSA-N
XLogP3.70
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic 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 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 18324376) is 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1cc(OC(Cn2ccnc2)c2nccs2)ccc1CCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is UYBVQPDAGMHIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6S2/c1-41(37,38)15-10-24(28(35)36)32-26(34)23-16-22(9-6-20(23)5-2-19-3-7-21(29)8-4-19)39-25(27-31-12-14-40-27)17-33-13-11-30-18-33/h3-4,6-9,11-14,16,18,24-25H,2,5,10,15,17H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 600.69 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-imidazol-1-yl-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 18324376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).