(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid

C35H40N2O8 — CID 10218791

IUPAC(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid
SMILESCOc1cc(C)nc(O[C@H](C(=O)O)C(CCCc2ccccc2)(OCCc2cc(OC)c(OC)c(OC)c2)c2ccccc2)n1
InChIInChI=1S/C35H40N2O8/c1-24-21-30(42-4)37-34(36-24)45-32(33(38)39)35(27-16-10-7-11-17-27,19-12-15-25-13-8-6-9-14-25)44-20-18-26-22-28(40-2)31(43-5)29(23-26)41-3/h6-11,13-14,16-17,21-23,32H,12,15,18-20H2,1-5H3,(H,38,39)/t32-,35?/m1/s1
InChIKeyDZJCKEJIFNQWSP-WXZYJURRSA-N
MW616.71 g/mol
LogP5.83
Rot. Bonds17

About (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid

(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid (PubChem CID 10218791) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid
PubChem CID10218791
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid
SMILESCOc1cc(C)nc(O[C@H](C(=O)O)C(CCCc2ccccc2)(OCCc2cc(OC)c(OC)c(OC)c2)c2ccccc2)n1
InChIInChI=1S/C35H40N2O8/c1-24-21-30(42-4)37-34(36-24)45-32(33(38)39)35(27-16-10-7-11-17-27,19-12-15-25-13-8-6-9-14-25)44-20-18-26-22-28(40-2)31(43-5)29(23-26)41-3/h6-11,13-14,16-17,21-23,32H,12,15,18-20H2,1-5H3,(H,38,39)/t32-,35?/m1/s1
InChIKeyDZJCKEJIFNQWSP-WXZYJURRSA-N
XLogP5.83
TPSA118.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
CID 139894124
3-amino-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 15860373
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
(2S)-3-(2-hydroxyethoxy)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3-(2-methylphenyl)-3-phenylpropanoic acid
CID 142845192
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxyphenyl)ethoxy]-3,3-diphenylpropanoic acid
CID 18756206
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
CID 174746694
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533
3-acetamido-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 151547669
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
4-methoxy-6-methyl-2-(2-phenylethyl)pyrimidine
CID 13302362
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid?
The IUPAC name of (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid (CID 10218791) is (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid?
The canonical SMILES for (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid is COc1cc(C)nc(O[C@H](C(=O)O)C(CCCc2ccccc2)(OCCc2cc(OC)c(OC)c(OC)c2)c2ccccc2)n1.
What is the InChIKey of (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid?
The InChIKey is DZJCKEJIFNQWSP-WXZYJURRSA-N. The full InChI is InChI=1S/C35H40N2O8/c1-24-21-30(42-4)37-34(36-24)45-32(33(38)39)35(27-16-10-7-11-17-27,19-12-15-25-13-8-6-9-14-25)44-20-18-26-22-28(40-2)31(43-5)29(23-26)41-3/h6-11,13-14,16-17,21-23,32H,12,15,18-20H2,1-5H3,(H,38,39)/t32-,35?/m1/s1.
What are the key properties of (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid?
(2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid has a molecular weight of 616.71 g/mol, XLogP of 5.83, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-3,6-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]hexanoic acid is sourced from PubChem (CID 10218791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).