1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H37N3O4S — CID 59830774

IUPAC1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1
InChIInChI=1S/C27H37N3O4S/c31-24(29-23-18-11-16-12-19(23)15-27(34,13-16)14-18)21-5-6-22(28-25(21)35-20-3-1-2-4-20)30-9-7-17(8-10-30)26(32)33/h5-6,16-20,23,34H,1-4,7-15H2,(H,29,31)(H,32,33)
InChIKeyXXZKFMIMVVOKKH-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.09
Rot. Bonds6

About 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 59830774) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID59830774
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1
InChIInChI=1S/C27H37N3O4S/c31-24(29-23-18-11-16-12-19(23)15-27(34,13-16)14-18)21-5-6-22(28-25(21)35-20-3-1-2-4-20)30-9-7-17(8-10-30)26(32)33/h5-6,16-20,23,34H,1-4,7-15H2,(H,29,31)(H,32,33)
InChIKeyXXZKFMIMVVOKKH-UHFFFAOYSA-N
XLogP4.09
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 59830774) is 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2CCC(C(=O)O)CC2)nc1SC1CCCC1.
What is the InChIKey of 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XXZKFMIMVVOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c31-24(29-23-18-11-16-12-19(23)15-27(34,13-16)14-18)21-5-6-22(28-25(21)35-20-3-1-2-4-20)30-9-7-17(8-10-30)26(32)33/h5-6,16-20,23,34H,1-4,7-15H2,(H,29,31)(H,32,33).
What are the key properties of 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 499.68 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59830774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).