1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

C20H29N3O3S — CID 24946279

IUPAC1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O3S/c1-2-12-27-19-16(18(24)21-15-6-4-3-5-7-15)8-9-17(22-19)23-11-10-14(13-23)20(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyIPWNSFXRBGOKPT-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.56
Rot. Bonds7

About 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 24946279) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID24946279
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O3S/c1-2-12-27-19-16(18(24)21-15-6-4-3-5-7-15)8-9-17(22-19)23-11-10-14(13-23)20(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyIPWNSFXRBGOKPT-UHFFFAOYSA-N
XLogP3.56
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 24946279) is 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is CCCSc1nc(N2CCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IPWNSFXRBGOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-2-12-27-19-16(18(24)21-15-6-4-3-5-7-15)8-9-17(22-19)23-11-10-14(13-23)20(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 391.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 24946279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).