[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C86H103N3O24 — CID 90195947

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 90195947) has the molecular formula C86H103N3O24 and a molecular weight of 1562.77 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 90195947
• Molecular Formula: C86H103N3O24
• Molecular Weight: 1562.77 g/mol
• Exact Mass: 1561.69
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)OC(C)c2ccc(C(C)OC(=O)COc3cccc([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)C4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)c3)c([N+](=O)[O-])c2)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C86H103N3O24/c1-15-63(59-46-75(102-9)81(106-13)76(47-59)103-10)83(92)87-39-19-17-27-66(87)85(94)112-69(35-29-54-31-37-71(98-5)73(41-54)100-7)57-23-21-25-61(43-57)108-50-79(90)110-52(3)56-33-34-65(68(45-56)89(96)97)53(4)111-80(91)51-109-62-26-22-24-58(44-62)70(36-30-55-32-38-72(99-6)74(42-55)101-8)113-86(95)67-28-18-20-40-88(67)84(93)64(16-2)60-48-77(104-11)82(107-14)78(49-60)105-12/h21-26,31-34,37-38,41-49,52-53,63-64,66-67,69-70H,15-20,27-30,35-36,39-40,50-51H2,1-14H3/t52?,53?,63-,64-,66?,67?,69+,70+/m0/s1
• InChIKey: GZISMUCTYFORNO-ZMUOMVLSSA-N
• XLogP: 14.63
• TPSA: 299.72 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.77
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 90195947) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)OC(C)c2ccc(C(C)OC(=O)COc3cccc([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)C4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)c3)c([N+](=O)[O-])c2)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is GZISMUCTYFORNO-ZMUOMVLSSA-N. The full InChI is InChI=1S/C86H103N3O24/c1-15-63(59-46-75(102-9)81(106-13)76(47-59)103-10)83(92)87-39-19-17-27-66(87)85(94)112-69(35-29-54-31-37-71(98-5)73(41-54)100-7)57-23-21-25-61(43-57)108-50-79(90)110-52(3)56-33-34-65(68(45-56)89(96)97)53(4)111-80(91)51-109-62-26-22-24-58(44-62)70(36-30-55-32-38-72(99-6)74(42-55)101-8)113-86(95)67-28-18-20-40-88(67)84(93)64(16-2)60-48-77(104-11)82(107-14)78(49-60)105-12/h21-26,31-34,37-38,41-49,52-53,63-64,66-67,69-70H,15-20,27-30,35-36,39-40,50-51H2,1-14H3/t52?,53?,63-,64-,66?,67?,69+,70+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1562.77 g/mol, XLogP of 14.63, 39 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[1-[4-[1-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]oxyethyl]-3-nitrophenyl]ethoxy]-2-oxoethoxy]phenyl]propyl] 1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 90195947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).