1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H24N4O3S — CID 122015585

IUPAC1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1
InChIInChI=1S/C17H24N4O3S/c22-15(23)13-6-8-21(11-13)17(24)18-7-5-12-9-19-16(20-10-12)25-14-3-1-2-4-14/h9-10,13-14H,1-8,11H2,(H,18,24)(H,22,23)
InChIKeyNSKHFMDPZSAQDZ-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122015585) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122015585
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1
InChIInChI=1S/C17H24N4O3S/c22-15(23)13-6-8-21(11-13)17(24)18-7-5-12-9-19-16(20-10-12)25-14-3-1-2-4-14/h9-10,13-14H,1-8,11H2,(H,18,24)(H,22,23)
InChIKeyNSKHFMDPZSAQDZ-UHFFFAOYSA-N
XLogP2.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122015585) is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1.
What is the InChIKey of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NSKHFMDPZSAQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c22-15(23)13-6-8-21(11-13)17(24)18-7-5-12-9-19-16(20-10-12)25-14-3-1-2-4-14/h9-10,13-14H,1-8,11H2,(H,18,24)(H,22,23).
What are the key properties of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).