2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C49H72N6O6S2 — CID 87317724

IUPAC2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1.O=C(O)C[C@]1(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCCC3)n2)CCCNC1
InChIInChI=1S/C25H37N3O3S.C24H35N3O3S/c29-22(30)16-25(14-7-15-26-17-25)21-13-12-20(23(31)27-18-8-3-1-4-9-18)24(28-21)32-19-10-5-2-6-11-19;28-22(29)15-17-7-6-14-27(16-17)21-13-12-20(23(30)25-18-8-2-1-3-9-18)24(26-21)31-19-10-4-5-11-19/h12-13,18-19,26H,1-11,14-17H2,(H,27,31)(H,29,30);12-13,17-19H,1-11,14-16H2,(H,25,30)(H,28,29)/t25-;17-/m10/s1
InChIKeyNQBUTIDWPOBAND-KXZSITQXSA-N
MW905.28 g/mol
LogP9.53
Rot. Bonds14

About 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 87317724) has the molecular formula C49H72N6O6S2 and a molecular weight of 905.28 g/mol. Its IUPAC name is 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID87317724
Molecular FormulaC49H72N6O6S2
Molecular Weight905.28 g/mol
Exact Mass904.50
IUPAC Name2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1.O=C(O)C[C@]1(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCCC3)n2)CCCNC1
InChIInChI=1S/C25H37N3O3S.C24H35N3O3S/c29-22(30)16-25(14-7-15-26-17-25)21-13-12-20(23(31)27-18-8-3-1-4-9-18)24(28-21)32-19-10-5-2-6-11-19;28-22(29)15-17-7-6-14-27(16-17)21-13-12-20(23(30)25-18-8-2-1-3-9-18)24(26-21)31-19-10-4-5-11-19/h12-13,18-19,26H,1-11,14-17H2,(H,27,31)(H,29,30);12-13,17-19H,1-11,14-16H2,(H,25,30)(H,28,29)/t25-;17-/m10/s1
InChIKeyNQBUTIDWPOBAND-KXZSITQXSA-N
XLogP9.53
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.28
LogP ≤ 59.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Azd-4017
CID 24946280
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946103
4-[[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 24946802
(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 59830700
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830755
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
CID 24947160
1-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
CID 24947347
3-[1-[5-[(5-Hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid
CID 59830660
1-[6-Cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660416
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162647648
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162675615

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 87317724) is 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1.O=C(O)C[C@]1(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCCC3)n2)CCCNC1.
What is the InChIKey of 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is NQBUTIDWPOBAND-KXZSITQXSA-N. The full InChI is InChI=1S/C25H37N3O3S.C24H35N3O3S/c29-22(30)16-25(14-7-15-26-17-25)21-13-12-20(23(31)27-18-8-3-1-4-9-18)24(28-21)32-19-10-5-2-6-11-19;28-22(29)15-17-7-6-14-27(16-17)21-13-12-20(23(30)25-18-8-2-1-3-9-18)24(26-21)31-19-10-4-5-11-19/h12-13,18-19,26H,1-11,14-17H2,(H,27,31)(H,29,30);12-13,17-19H,1-11,14-16H2,(H,25,30)(H,28,29)/t25-;17-/m10/s1.
What are the key properties of 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 905.28 g/mol, XLogP of 9.53, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87317724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).