[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C56H66N4O11 — CID 134506814

About [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 134506814) has the molecular formula C56H66N4O11 and a molecular weight of 971.16 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 134506814
• Molecular Formula: C56H66N4O11
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.47
• IUPAC Name: [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCCCCNC(=O)COc4ccccc4[C@@H](CCc4ccc(C)c(C)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(C)c(OC)c(OC)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C56H66N4O11/c1-8-40(39-31-36(4)51(68-7)48(32-39)67-6)53(63)59-28-13-11-18-44(59)56(66)71-46(26-24-38-23-21-34(2)35(3)30-38)41-16-9-10-19-45(41)70-33-49(61)57-27-12-14-29-69-47-20-15-17-42-50(47)55(65)60(54(42)64)43-25-22-37(5)58-52(43)62/h9-10,15-17,19-21,23,30-32,40,43-44,46H,5,8,11-14,18,22,24-29,33H2,1-4,6-7H3,(H,57,61)(H,58,62)/t40-,43?,44-,46+/m0/s1
• InChIKey: XRZOXEMKPLECSY-BIXDNZLLSA-N
• XLogP: 8.16
• TPSA: 179.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 134506814) is [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is C=C1CCC(N2C(=O)c3cccc(OCCCCNC(=O)COc4ccccc4[C@@H](CCc4ccc(C)c(C)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(C)c(OC)c(OC)c4)c3C2=O)C(=O)N1.

What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is XRZOXEMKPLECSY-BIXDNZLLSA-N. The full InChI is InChI=1S/C56H66N4O11/c1-8-40(39-31-36(4)51(68-7)48(32-39)67-6)53(63)59-28-13-11-18-44(59)56(66)71-46(26-24-38-23-21-34(2)35(3)30-38)41-16-9-10-19-45(41)70-33-49(61)57-27-12-14-29-69-47-20-15-17-42-50(47)55(65)60(54(42)64)43-25-22-37(5)58-52(43)62/h9-10,15-17,19-21,23,30-32,40,43-44,46H,5,8,11-14,18,22,24-29,33H2,1-4,6-7H3,(H,57,61)(H,58,62)/t40-,43?,44-,46+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 971.16 g/mol, XLogP of 8.16, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 134506814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).