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

C21H26FN3O5S3 — CID 25011919

IUPAC2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O
InChIInChI=1S/C21H26FN3O5S3/c1-21(2,18(26)27)32-17-11-23-19(31-17)24-20(28)25(12-13-6-4-5-7-13)16-9-8-14(10-15(16)22)33(3,29)30/h8-11,13H,4-7,12H2,1-3H3,(H,26,27)(H,23,24,28)
InChIKeyMONKVLBKYDJIGO-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.87
Rot. Bonds8

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

2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25011919) has the molecular formula C21H26FN3O5S3 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25011919
Molecular FormulaC21H26FN3O5S3
Molecular Weight515.65 g/mol
Exact Mass515.10
IUPAC Name2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O
InChIInChI=1S/C21H26FN3O5S3/c1-21(2,18(26)27)32-17-11-23-19(31-17)24-20(28)25(12-13-6-4-5-7-13)16-9-8-14(10-15(16)22)33(3,29)30/h8-11,13H,4-7,12H2,1-3H3,(H,26,27)(H,23,24,28)
InChIKeyMONKVLBKYDJIGO-UHFFFAOYSA-N
XLogP4.87
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic 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-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25011919) is 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2F)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is MONKVLBKYDJIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S3/c1-21(2,18(26)27)32-17-11-23-19(31-17)24-20(28)25(12-13-6-4-5-7-13)16-9-8-14(10-15(16)22)33(3,29)30/h8-11,13H,4-7,12H2,1-3H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 515.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).