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

C21H27N3O5S3 — CID 87150353

IUPAC3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2cccc(S(C)(=O)=O)c2)s1)C(=O)O
InChIInChI=1S/C21H27N3O5S3/c1-14(19(25)26)13-30-18-11-22-20(31-18)23-21(27)24(12-15-6-3-4-7-15)16-8-5-9-17(10-16)32(2,28)29/h5,8-11,14-15H,3-4,6-7,12-13H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyMFTYXEKZFKJULW-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.59
Rot. Bonds9

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

3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87150353) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87150353
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC Name3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2cccc(S(C)(=O)=O)c2)s1)C(=O)O
InChIInChI=1S/C21H27N3O5S3/c1-14(19(25)26)13-30-18-11-22-20(31-18)23-21(27)24(12-15-6-3-4-7-15)16-8-5-9-17(10-16)32(2,28)29/h5,8-11,14-15H,3-4,6-7,12-13H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyMFTYXEKZFKJULW-UHFFFAOYSA-N
XLogP4.59
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87150353) is 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(CSc1cnc(NC(=O)N(CC2CCCC2)c2cccc(S(C)(=O)=O)c2)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is MFTYXEKZFKJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-14(19(25)26)13-30-18-11-22-20(31-18)23-21(27)24(12-15-6-3-4-7-15)16-8-5-9-17(10-16)32(2,28)29/h5,8-11,14-15H,3-4,6-7,12-13H2,1-2H3,(H,25,26)(H,22,23,27).
What are the key properties of 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 497.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87150353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).