[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C56H69N5O14 — CID 145229419

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 145229419) has the molecular formula C56H69N5O14 and a molecular weight of 1036.19 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 145229419
• Molecular Formula: C56H69N5O14
• Molecular Weight: 1036.19 g/mol
• Exact Mass: 1035.48
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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](CCc1ccc(OC)c(OC)c1)c1ccc(OCCOCNCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C56H69N5O14/c1-7-39(37-32-47(70-4)51(72-6)48(33-37)71-5)53(64)60-28-11-8-15-43(60)56(67)75-44(23-16-35-17-24-45(68-2)46(31-35)69-3)36-18-20-38(21-19-36)74-30-29-73-34-57-26-9-10-27-58-41-14-12-13-40-50(41)55(66)61(54(40)65)42-22-25-49(62)59-52(42)63/h12-14,17-21,24,31-33,39,42-44,57-58H,7-11,15-16,22-23,25-30,34H2,1-6H3,(H,59,62,63)/t39-,42?,43-,44+/m0/s1
• InChIKey: QLCUKAHODSBHFS-CEQNDELXSA-N
• XLogP: 6.76
• TPSA: 218.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.19
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 145229419) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]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](CCc1ccc(OC)c(OC)c1)c1ccc(OCCOCNCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is QLCUKAHODSBHFS-CEQNDELXSA-N. The full InChI is InChI=1S/C56H69N5O14/c1-7-39(37-32-47(70-4)51(72-6)48(33-37)71-5)53(64)60-28-11-8-15-43(60)56(67)75-44(23-16-35-17-24-45(68-2)46(31-35)69-3)36-18-20-38(21-19-36)74-30-29-73-34-57-26-9-10-27-58-41-14-12-13-40-50(41)55(66)61(54(40)65)42-22-25-49(62)59-52(42)63/h12-14,17-21,24,31-33,39,42-44,57-58H,7-11,15-16,22-23,25-30,34H2,1-6H3,(H,59,62,63)/t39-,42?,43-,44+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1036.19 g/mol, XLogP of 6.76, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]methoxy]ethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 145229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).