[(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate

C60H73N5O11 — CID 134506801

About [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate

[(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 134506801) has the molecular formula C60H73N5O11 and a molecular weight of 1040.27 g/mol. Its IUPAC name is [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 134506801
• Molecular Formula: C60H73N5O11
• Molecular Weight: 1040.27 g/mol
• Exact Mass: 1039.53
• IUPAC Name: [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCNC(=O)COc4ccccc4[C@H](CCc4ccc(OC)c(C)c4)OC(=O)[C@H]4CCCCN4C(=O)[C@H](CC)c4cc(C)c(C)c(C)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C60H73N5O11/c1-8-44(43-33-37(2)41(6)38(3)34-43)57(69)64-31-16-13-20-48(64)60(72)76-51(28-25-42-24-27-49(73-7)39(4)32-42)45-18-11-12-21-50(45)74-35-53(66)61-29-14-9-10-15-30-62-54(67)36-75-52-22-17-19-46-55(52)59(71)65(58(46)70)47-26-23-40(5)63-56(47)68/h11-12,17-19,21-22,24,27,32-34,44,47-48,51H,5,8-10,13-16,20,23,25-26,28-31,35-36H2,1-4,6-7H3,(H,61,66)(H,62,67)(H,63,68)/t44-,47?,48-,51+/m1/s1
• InChIKey: BHUPITAAVPWDLJ-NYYOCHIBSA-N
• XLogP: 8.36
• TPSA: 198.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.27
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
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 [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate (CID 134506801) is [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate.

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

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

What is the InChIKey of [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is BHUPITAAVPWDLJ-NYYOCHIBSA-N. The full InChI is InChI=1S/C60H73N5O11/c1-8-44(43-33-37(2)41(6)38(3)34-43)57(69)64-31-16-13-20-48(64)60(72)76-51(28-25-42-24-27-49(73-7)39(4)32-42)45-18-11-12-21-50(45)74-35-53(66)61-29-14-9-10-15-30-62-54(67)36-75-52-22-17-19-46-55(52)59(71)65(58(46)70)47-26-23-40(5)63-56(47)68/h11-12,17-19,21-22,24,27,32-34,44,47-48,51H,5,8-10,13-16,20,23,25-26,28-31,35-36H2,1-4,6-7H3,(H,61,66)(H,62,67)(H,63,68)/t44-,47?,48-,51+/m1/s1.

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

[(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1040.27 g/mol, XLogP of 8.36, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[6-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexylamino]-2-oxoethoxy]phenyl]propyl] (2R)-1-[(2R)-2-(3,4,5-trimethylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 134506801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).