3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C22H28FN3O5S3 — CID 59145137

IUPAC3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O
InChIInChI=1S/C22H28FN3O5S3/c1-22(2,19(27)28)13-32-18-11-24-20(33-18)25-21(29)26(12-14-6-4-5-7-14)17-9-8-15(10-16(17)23)34(3,30)31/h8-11,14H,4-7,12-13H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyYKXOJYGRKIWERB-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.12
Rot. Bonds9

About 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 59145137) has the molecular formula C22H28FN3O5S3 and a molecular weight of 529.68 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID59145137
Molecular FormulaC22H28FN3O5S3
Molecular Weight529.68 g/mol
Exact Mass529.12
IUPAC Name3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O
InChIInChI=1S/C22H28FN3O5S3/c1-22(2,19(27)28)13-32-18-11-24-20(33-18)25-21(29)26(12-14-6-4-5-7-14)17-9-8-15(10-16(17)23)34(3,30)31/h8-11,14H,4-7,12-13H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyYKXOJYGRKIWERB-UHFFFAOYSA-N
XLogP5.12
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 59145137) is 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is YKXOJYGRKIWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S3/c1-22(2,19(27)28)13-32-18-11-24-20(33-18)25-21(29)26(12-14-6-4-5-7-14)17-9-8-15(10-16(17)23)34(3,30)31/h8-11,14H,4-7,12-13H2,1-3H3,(H,27,28)(H,24,25,29).
What are the key properties of 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 529.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).