2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

C24H38N4O3 — CID 162643260

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H38N4O3/c1-17(2)12-13-25-23-20(24(31)26-19-8-4-3-5-9-19)10-11-21(27-23)28-14-6-7-18(16-28)15-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,27)(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyVHRQDKVZKIPKMN-SFHVURJKSA-N
MW430.59 g/mol
LogP4.29
Rot. Bonds9

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162643260) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162643260
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H38N4O3/c1-17(2)12-13-25-23-20(24(31)26-19-8-4-3-5-9-19)10-11-21(27-23)28-14-6-7-18(16-28)15-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,27)(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyVHRQDKVZKIPKMN-SFHVURJKSA-N
XLogP4.29
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162643260) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is VHRQDKVZKIPKMN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-17(2)12-13-25-23-20(24(31)26-19-8-4-3-5-9-19)10-11-21(27-23)28-14-6-7-18(16-28)15-22(29)30/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,27)(H,26,31)(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 430.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162643260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).