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

C75H93N5O18 — CID 59042432

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 59042432) has the molecular formula C75H93N5O18 and a molecular weight of 1352.59 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 59042432
• Molecular Formula: C75H93N5O18
• Molecular Weight: 1352.59 g/mol
• Exact Mass: 1351.65
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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](CCc1cccnc1)c1cccc(OCC(=O)NCCNC(=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)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C75H93N5O18/c1-11-56(52-41-64(89-5)70(93-9)65(42-52)90-6)72(83)79-36-15-13-25-58(79)74(85)97-60(30-27-48-28-32-62(87-3)63(38-48)88-4)50-21-17-23-54(39-50)95-46-68(81)77-34-35-78-69(82)47-96-55-24-18-22-51(40-55)61(31-29-49-20-19-33-76-45-49)98-75(86)59-26-14-16-37-80(59)73(84)57(12-2)53-43-66(91-7)71(94-10)67(44-53)92-8/h17-24,28,32-33,38-45,56-61H,11-16,25-27,29-31,34-37,46-47H2,1-10H3,(H,77,81)(H,78,82)/t56-,57-,58-,59-,60+,61+/m0/s1
• InChIKey: GIYSAHCLGCEEMB-FRSDZRJNSA-N
• XLogP: 10.42
• TPSA: 256.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.59
LogP ≤ 5	10.42
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-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 59042432) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]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](CCc1cccnc1)c1cccc(OCC(=O)NCCNC(=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)c1)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is GIYSAHCLGCEEMB-FRSDZRJNSA-N. The full InChI is InChI=1S/C75H93N5O18/c1-11-56(52-41-64(89-5)70(93-9)65(42-52)90-6)72(83)79-36-15-13-25-58(79)74(85)97-60(30-27-48-28-32-62(87-3)63(38-48)88-4)50-21-17-23-54(39-50)95-46-68(81)77-34-35-78-69(82)47-96-55-24-18-22-51(40-55)61(31-29-49-20-19-33-76-45-49)98-75(86)59-26-14-16-37-80(59)73(84)57(12-2)53-43-66(91-7)71(94-10)67(44-53)92-8/h17-24,28,32-33,38-45,56-61H,11-16,25-27,29-31,34-37,46-47H2,1-10H3,(H,77,81)(H,78,82)/t56-,57-,58-,59-,60+,61+/m0/s1.

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1352.59 g/mol, XLogP of 10.42, 35 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-oxo-2-[2-[[2-[3-[(1R)-3-pyridin-3-yl-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 59042432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).