2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide

C39H51ClN8O5S — CID 171475278

About 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide

2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 171475278) has the molecular formula C39H51ClN8O5S and a molecular weight of 779.41 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• PubChem CID: 171475278
• Molecular Formula: C39H51ClN8O5S
• Molecular Weight: 779.41 g/mol
• Exact Mass: 778.34
• IUPAC Name: 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• SMILES: C[C@@H]1CN(CCCOC2CCC(N3C(S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1
• InChI: InChI=1S/C39H51ClN8O5S/c1-24-21-45(22-25(2)46(24)23-35(50)43-27-7-14-33(42-20-27)31-13-15-34(49)44-36(31)51)16-5-17-53-30-11-9-28(10-12-30)48-38(54)47(37(52)39(48,3)4)29-8-6-26(19-41)32(40)18-29/h6-8,14,18,20,24-25,28,30-31,38,54H,5,9-13,15-17,21-23H2,1-4H3,(H,43,50)(H,44,49,51)/t24-,25+,28?,30?,31?,38?
• InChIKey: LDGCSXNIMNOLEM-BCFMMPNXSA-N
• XLogP: 4.52
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.41
LogP ≤ 5	4.52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (CID 171475278) is 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is C[C@@H]1CN(CCCOC2CCC(N3C(S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1.

What is the InChIKey of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

The InChIKey is LDGCSXNIMNOLEM-BCFMMPNXSA-N. The full InChI is InChI=1S/C39H51ClN8O5S/c1-24-21-45(22-25(2)46(24)23-35(50)43-27-7-14-33(42-20-27)31-13-15-34(49)44-36(31)51)16-5-17-53-30-11-9-28(10-12-30)48-38(54)47(37(52)39(48,3)4)29-8-6-26(19-41)32(40)18-29/h6-8,14,18,20,24-25,28,30-31,38,54H,5,9-13,15-17,21-23H2,1-4H3,(H,43,50)(H,44,49,51)/t24-,25+,28?,30?,31?,38?.

What are the key properties of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 779.41 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 171475278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).