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

C79H100N4O19 — CID 58696181

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 58696181) has the molecular formula C79H100N4O19 and a molecular weight of 1409.68 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 58696181
• Molecular Formula: C79H100N4O19
• Molecular Weight: 1409.68 g/mol
• Exact Mass: 1408.70
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CCc1cc([C@H](CC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)NCCNC(=O)COc3cccc([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)c3)c2)cc(OC)c1OC
• InChI: InChI=1S/C79H100N4O19/c1-13-52-42-55(45-69(94-8)74(52)97-11)59(14-2)76(86)82-38-18-16-26-61(82)78(88)101-63(32-28-50-30-34-65(90-4)67(40-50)92-6)53-22-20-24-57(43-53)99-48-72(84)80-36-37-81-73(85)49-100-58-25-21-23-54(44-58)64(33-29-51-31-35-66(91-5)68(41-51)93-7)102-79(89)62-27-17-19-39-83(62)77(87)60(15-3)56-46-70(95-9)75(98-12)71(47-56)96-10/h20-25,30-31,34-35,40-47,59-64H,13-19,26-29,32-33,36-39,48-49H2,1-12H3,(H,80,84)(H,81,85)/t59-,60-,61-,62-,63+,64+/m0/s1
• InChIKey: ZYFZLFZJZCKTMM-ZXPRZSPYSA-N
• XLogP: 11.60
• TPSA: 252.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.68
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 58696181) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

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

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CCc1cc([C@H](CC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)NCCNC(=O)COc3cccc([C@@H](CCc4ccc(OC)c(OC)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(OC)c(OC)c(OC)c4)c3)c2)cc(OC)c1OC.

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

The InChIKey is ZYFZLFZJZCKTMM-ZXPRZSPYSA-N. The full InChI is InChI=1S/C79H100N4O19/c1-13-52-42-55(45-69(94-8)74(52)97-11)59(14-2)76(86)82-38-18-16-26-61(82)78(88)101-63(32-28-50-30-34-65(90-4)67(40-50)92-6)53-22-20-24-57(43-53)99-48-72(84)80-36-37-81-73(85)49-100-58-25-21-23-54(44-58)64(33-29-51-31-35-66(91-5)68(41-51)93-7)102-79(89)62-27-17-19-39-83(62)77(87)60(15-3)56-46-70(95-9)75(98-12)71(47-56)96-10/h20-25,30-31,34-35,40-47,59-64H,13-19,26-29,32-33,36-39,48-49H2,1-12H3,(H,80,84)(H,81,85)/t59-,60-,61-,62-,63+,64+/m0/s1.

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1409.68 g/mol, XLogP of 11.60, 37 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-ethyl-4,5-dimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 58696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).