2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C36H39N3O9S — CID 71617183

About 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 71617183) has the molecular formula C36H39N3O9S and a molecular weight of 689.79 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 71617183
• Molecular Formula: C36H39N3O9S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.24
• IUPAC Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: COc1ccc(CCC(OC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc(-c3ccnc(C)n3)c2)c2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C36H39N3O9S/c1-24-37-18-17-30(38-24)26-8-7-11-29(22-26)49(43,44)39-19-5-4-12-31(39)36(42)48-32(27-9-6-10-28(21-27)47-23-35(40)41)15-13-25-14-16-33(45-2)34(20-25)46-3/h6-11,14,16-18,20-22,31-32H,4-5,12-13,15,19,23H2,1-3H3,(H,40,41)/t31-,32?/m1/s1
• InChIKey: XWUFWZVMFYFTJN-XGDNGBMYSA-N
• XLogP: 5.39
• TPSA: 154.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 71617183) is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is COc1ccc(CCC(OC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc(-c3ccnc(C)n3)c2)c2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is XWUFWZVMFYFTJN-XGDNGBMYSA-N. The full InChI is InChI=1S/C36H39N3O9S/c1-24-37-18-17-30(38-24)26-8-7-11-29(22-26)49(43,44)39-19-5-4-12-31(39)36(42)48-32(27-9-6-10-28(21-27)47-23-35(40)41)15-13-25-14-16-33(45-2)34(20-25)46-3/h6-11,14,16-18,20-22,31-32H,4-5,12-13,15,19,23H2,1-3H3,(H,40,41)/t31-,32?/m1/s1.

What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 689.79 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpiperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 71617183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).