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

C27H36N4O3 — CID 67233369

IUPAC2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccccc3)n2)CCCNC1
InChIInChI=1S/C27H36N4O3/c32-24(33)18-27(15-7-16-28-19-27)23-13-12-22(26(34)30-21-10-5-2-6-11-21)25(31-23)29-17-14-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,21,28H,2,5-7,10-11,14-19H2,(H,29,31)(H,30,34)(H,32,33)/t27-/m0/s1
InChIKeyPVFIZBYTTXWNRE-MHZLTWQESA-N
MW464.61 g/mol
LogP3.89
Rot. Bonds9

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

2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67233369) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67233369
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccccc3)n2)CCCNC1
InChIInChI=1S/C27H36N4O3/c32-24(33)18-27(15-7-16-28-19-27)23-13-12-22(26(34)30-21-10-5-2-6-11-21)25(31-23)29-17-14-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,21,28H,2,5-7,10-11,14-19H2,(H,29,31)(H,30,34)(H,32,33)/t27-/m0/s1
InChIKeyPVFIZBYTTXWNRE-MHZLTWQESA-N
XLogP3.89
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67232319
2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87318211
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
N-cyclopentyl-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 1447863
2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 71101569
2-[2-(cyclohexylcarbamoyl)phenyl]acetic acid
CID 114199766
2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67236933
1-N'-cycloheptyl-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977110
6-chloro-N-cyclohexyl-2-(propylamino)pyridine-3-carboxamide
CID 59830775
2-chloro-N-cycloheptylbenzamide;pyrrolidine
CID 143233402
2-[[2-(cyclopentylamino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9329082
N-cycloheptyl-6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxamide
CID 109158626

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67233369) is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(NCCc3ccccc3)n2)CCCNC1.
What is the InChIKey of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is PVFIZBYTTXWNRE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N4O3/c32-24(33)18-27(15-7-16-28-19-27)23-13-12-22(26(34)30-21-10-5-2-6-11-21)25(31-23)29-17-14-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,21,28H,2,5-7,10-11,14-19H2,(H,29,31)(H,30,34)(H,32,33)/t27-/m0/s1.
What are the key properties of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67233369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).