2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C28H34FN3O3S — CID 59983336

IUPAC2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(F)ccc1NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)n(CCCC(C)C)c1C
InChIInChI=1S/C28H34FN3O3S/c1-17(2)8-7-15-32-19(4)24(26(33)30-23-14-11-21(29)16-18(23)3)31-25(32)20-9-12-22(13-10-20)36-28(5,6)27(34)35/h9-14,16-17H,7-8,15H2,1-6H3,(H,30,33)(H,34,35)
InChIKeyDIAWNJRDUBEPHV-UHFFFAOYSA-N
MW511.66 g/mol
LogP6.95
Rot. Bonds10

About 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983336) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983336
Molecular FormulaC28H34FN3O3S
Molecular Weight511.66 g/mol
Exact Mass511.23
IUPAC Name2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cc(F)ccc1NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)n(CCCC(C)C)c1C
InChIInChI=1S/C28H34FN3O3S/c1-17(2)8-7-15-32-19(4)24(26(33)30-23-14-11-21(29)16-18(23)3)31-25(32)20-9-12-22(13-10-20)36-28(5,6)27(34)35/h9-14,16-17H,7-8,15H2,1-6H3,(H,30,33)(H,34,35)
InChIKeyDIAWNJRDUBEPHV-UHFFFAOYSA-N
XLogP6.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983336) is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1cc(F)ccc1NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)n(CCCC(C)C)c1C.
What is the InChIKey of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is DIAWNJRDUBEPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-17(2)8-7-15-32-19(4)24(26(33)30-23-14-11-21(29)16-18(23)3)31-25(32)20-9-12-22(13-10-20)36-28(5,6)27(34)35/h9-14,16-17H,7-8,15H2,1-6H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 511.66 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).