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

C39H47NO11 — CID 10818528

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

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 10818528) has the molecular formula C39H47NO11 and a molecular weight of 705.80 g/mol. Its IUPAC name is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 10818528
• Molecular Formula: C39H47NO11
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.31
• IUPAC Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30+,31-/m1/s1
• InChIKey: GTVAUHXUMYENSK-MJSOWUPRSA-N
• XLogP: 6.15
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 10818528) is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

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

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

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

The InChIKey is GTVAUHXUMYENSK-MJSOWUPRSA-N. The full InChI is InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30+,31-/m1/s1.

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

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 705.80 g/mol, XLogP of 6.15, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2R)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 10818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).