2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C38H47NO11 — CID 54461794

About 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 54461794) has the molecular formula C38H47NO11 and a molecular weight of 693.79 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 54461794
• Molecular Formula: C38H47NO11
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.31
• IUPAC Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: CCC(C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28?,29-,30?/m0/s1
• InChIKey: XCCRAOPQCACRFC-GBYJYRDPSA-N
• XLogP: 5.99
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	5.99
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-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 54461794) is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is CCC(C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is XCCRAOPQCACRFC-GBYJYRDPSA-N. The full InChI is InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28?,29-,30?/m0/s1.

What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 693.79 g/mol, XLogP of 5.99, 17 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-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 54461794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).