2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane

C98H121N5O20 — CID 159495218

About 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane

2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane (PubChem CID 159495218) has the molecular formula C98H121N5O20 and a molecular weight of 1689.06 g/mol. Its IUPAC name is 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane.

Molecular Properties

• Compound Name: 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane
• PubChem CID: 159495218
• Molecular Formula: C98H121N5O20
• Molecular Weight: 1689.06 g/mol
• Exact Mass: 1687.86
• IUPAC Name: 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane
• SMILES: C.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCC(=O)COc4ccccc4[C@@H](CCc4ccc(C)c(C)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(C)c(OC)c(OC)c4)c3C2=O)C(=O)N1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1ccccc1OCC(=O)O)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C59H70N4O12.C38H47NO8.CH4/c1-8-43(41-32-38(4)54(72-7)51(33-41)71-6)56(67)62-30-15-13-20-47(62)59(70)75-49(28-26-40-25-23-36(2)37(3)31-40)44-18-11-12-21-48(44)73-34-42(64)17-10-9-14-29-60-52(65)35-74-50-22-16-19-45-53(50)58(69)63(57(45)68)46-27-24-39(5)61-55(46)66;1-7-29(28-21-26(4)36(45-6)34(22-28)44-5)37(42)39-19-11-10-13-31(39)38(43)47-33(18-17-27-16-15-24(2)25(3)20-27)30-12-8-9-14-32(30)46-23-35(40)41;/h11-12,16,18-19,21-23,25,31-33,43,46-47,49H,5,8-10,13-15,17,20,24,26-30,34-35H2,1-4,6-7H3,(H,60,65)(H,61,66);8-9,12,14-16,20-22,29,31,33H,7,10-11,13,17-19,23H2,1-6H3,(H,40,41);1H4/t43-,46?,47-,49+;29-,31-,33+;/m00./s1
• InChIKey: LYRSPTWNSZMNAS-LGRLAVPASA-N
• XLogP: 16.03
• TPSA: 307.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.06
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane?

The IUPAC name of 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane (CID 159495218) is 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane.

What is the SMILES notation for 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane?

The canonical SMILES for 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane is C.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCC(=O)COc4ccccc4[C@@H](CCc4ccc(C)c(C)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(C)c(OC)c(OC)c4)c3C2=O)C(=O)N1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1ccccc1OCC(=O)O)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane?

The InChIKey is LYRSPTWNSZMNAS-LGRLAVPASA-N. The full InChI is InChI=1S/C59H70N4O12.C38H47NO8.CH4/c1-8-43(41-32-38(4)54(72-7)51(33-41)71-6)56(67)62-30-15-13-20-47(62)59(70)75-49(28-26-40-25-23-36(2)37(3)31-40)44-18-11-12-21-48(44)73-34-42(64)17-10-9-14-29-60-52(65)35-74-50-22-16-19-45-53(50)58(69)63(57(45)68)46-27-24-39(5)61-55(46)66;1-7-29(28-21-26(4)36(45-6)34(22-28)44-5)37(42)39-19-11-10-13-31(39)38(43)47-33(18-17-27-16-15-24(2)25(3)20-27)30-12-8-9-14-32(30)46-23-35(40)41;/h11-12,16,18-19,21-23,25,31-33,43,46-47,49H,5,8-10,13-15,17,20,24,26-30,34-35H2,1-4,6-7H3,(H,60,65)(H,61,66);8-9,12,14-16,20-22,29,31,33H,7,10-11,13,17-19,23H2,1-6H3,(H,40,41);1H4/t43-,46?,47-,49+;29-,31-,33+;/m00./s1.

What are the key properties of 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane?

2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane has a molecular weight of 1689.06 g/mol, XLogP of 16.03, 38 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[7-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoheptoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;methane is sourced from PubChem (CID 159495218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).