[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C84H109N3O20 — CID 159061587

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 159061587) has the molecular formula C84H109N3O20 and a molecular weight of 1480.80 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 159061587
• Molecular Formula: C84H109N3O20
• Molecular Weight: 1480.80 g/mol
• Exact Mass: 1479.76
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)CCC(CCC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)CN(C)C)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C84H109N3O20/c1-15-65(59-47-75(98-9)79(102-13)76(48-59)99-10)81(90)86-41-19-17-27-67(86)83(92)106-69(37-31-54-33-39-71(94-5)73(43-54)96-7)57-23-21-25-63(45-57)104-52-61(88)35-29-56(51-85(3)4)30-36-62(89)53-105-64-26-22-24-58(46-64)70(38-32-55-34-40-72(95-6)74(44-55)97-8)107-84(93)68-28-18-20-42-87(68)82(91)66(16-2)60-49-77(100-11)80(103-14)78(50-60)101-12/h21-26,33-34,39-40,43-50,56,65-70H,15-20,27-32,35-38,41-42,51-53H2,1-14H3/t65-,66-,67-,68-,69+,70+/m0/s1
• InChIKey: JYNPNWCEVSTOHC-MWFZQQAESA-N
• XLogP: 13.69
• TPSA: 241.36 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.80
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 159061587) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)CCC(CCC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)CN(C)C)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is JYNPNWCEVSTOHC-MWFZQQAESA-N. The full InChI is InChI=1S/C84H109N3O20/c1-15-65(59-47-75(98-9)79(102-13)76(48-59)99-10)81(90)86-41-19-17-27-67(86)83(92)106-69(37-31-54-33-39-71(94-5)73(43-54)96-7)57-23-21-25-63(45-57)104-52-61(88)35-29-56(51-85(3)4)30-36-62(89)53-105-64-26-22-24-58(46-64)70(38-32-55-34-40-72(95-6)74(44-55)97-8)107-84(93)68-28-18-20-42-87(68)82(91)66(16-2)60-49-77(100-11)80(103-14)78(50-60)101-12/h21-26,33-34,39-40,43-50,56,65-70H,15-20,27-32,35-38,41-42,51-53H2,1-14H3/t65-,66-,67-,68-,69+,70+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1480.80 g/mol, XLogP of 13.69, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[9-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]-5-[(dimethylamino)methyl]-2,8-dioxononoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 159061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).