2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C24H35N3O3S — CID 67247240

IUPAC2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2nc(C3CCCC3)c(C(=O)NC3CCCCC3)cc2S)C1
InChIInChI=1S/C24H35N3O3S/c28-21(29)13-16-7-6-12-27(15-16)23-20(31)14-19(22(26-23)17-8-4-5-9-17)24(30)25-18-10-2-1-3-11-18/h14,16-18,31H,1-13,15H2,(H,25,30)(H,28,29)/t16-/m1/s1
InChIKeyIOFZAQSMFNWOQK-MRXNPFEDSA-N
MW445.63 g/mol
LogP4.78
Rot. Bonds6

About 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67247240) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67247240
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2nc(C3CCCC3)c(C(=O)NC3CCCCC3)cc2S)C1
InChIInChI=1S/C24H35N3O3S/c28-21(29)13-16-7-6-12-27(15-16)23-20(31)14-19(22(26-23)17-8-4-5-9-17)24(30)25-18-10-2-1-3-11-18/h14,16-18,31H,1-13,15H2,(H,25,30)(H,28,29)/t16-/m1/s1
InChIKeyIOFZAQSMFNWOQK-MRXNPFEDSA-N
XLogP4.78
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic 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-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67247240) is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(c2nc(C3CCCC3)c(C(=O)NC3CCCCC3)cc2S)C1.
What is the InChIKey of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IOFZAQSMFNWOQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H35N3O3S/c28-21(29)13-16-7-6-12-27(15-16)23-20(31)14-19(22(26-23)17-8-4-5-9-17)24(30)25-18-10-2-1-3-11-18/h14,16-18,31H,1-13,15H2,(H,25,30)(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 445.63 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentyl-3-sulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).