(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H44N2O4S — CID 118307766

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1
InChIInChI=1S/C33H44N2O4S/c1-21-9-14-26(40-21)15-20-38-25-12-10-24(11-13-25)27-22(2)34-23(3)28(30(31(36)37)39-32(4,5)6)29(27)35-18-16-33(7,8)17-19-35/h9-14,30H,15-20H2,1-8H3,(H,36,37)/t30-/m0/s1
InChIKeyPZDBZJNRSVBJAU-PMERELPUSA-N
MW564.79 g/mol
LogP7.92
Rot. Bonds9

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307766) has the molecular formula C33H44N2O4S and a molecular weight of 564.79 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307766
Molecular FormulaC33H44N2O4S
Molecular Weight564.79 g/mol
Exact Mass564.30
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1
InChIInChI=1S/C33H44N2O4S/c1-21-9-14-26(40-21)15-20-38-25-12-10-24(11-13-25)27-22(2)34-23(3)28(30(31(36)37)39-32(4,5)6)29(27)35-18-16-33(7,8)17-19-35/h9-14,30H,15-20H2,1-8H3,(H,36,37)/t30-/m0/s1
InChIKeyPZDBZJNRSVBJAU-PMERELPUSA-N
XLogP7.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307766) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PZDBZJNRSVBJAU-PMERELPUSA-N. The full InChI is InChI=1S/C33H44N2O4S/c1-21-9-14-26(40-21)15-20-38-25-12-10-24(11-13-25)27-22(2)34-23(3)28(30(31(36)37)39-32(4,5)6)29(27)35-18-16-33(7,8)17-19-35/h9-14,30H,15-20H2,1-8H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 564.79 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(5-methylthiophen-2-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).