(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H39BrN2O5 — CID 126572162

IUPAC(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C24H39BrN2O5/c1-8-30-13-14-31-15-17-19(25)20(27-11-9-24(6,7)10-12-27)18(16(2)26-17)21(22(28)29)32-23(3,4)5/h21H,8-15H2,1-7H3,(H,28,29)/t21-/m0/s1
InChIKeyWYWIHDMNJKDISV-NRFANRHFSA-N
MW515.49 g/mol
LogP5.27
Rot. Bonds10

About (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572162) has the molecular formula C24H39BrN2O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126572162
Molecular FormulaC24H39BrN2O5
Molecular Weight515.49 g/mol
Exact Mass514.20
IUPAC Name(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C24H39BrN2O5/c1-8-30-13-14-31-15-17-19(25)20(27-11-9-24(6,7)10-12-27)18(16(2)26-17)21(22(28)29)32-23(3,4)5/h21H,8-15H2,1-7H3,(H,28,29)/t21-/m0/s1
InChIKeyWYWIHDMNJKDISV-NRFANRHFSA-N
XLogP5.27
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572162) is (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1Br.
What is the InChIKey of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WYWIHDMNJKDISV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H39BrN2O5/c1-8-30-13-14-31-15-17-19(25)20(27-11-9-24(6,7)10-12-27)18(16(2)26-17)21(22(28)29)32-23(3,4)5/h21H,8-15H2,1-7H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(2-ethoxyethoxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).