2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C43H50ClN9O5S — CID 176903228

About 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 176903228) has the molecular formula C43H50ClN9O5S and a molecular weight of 840.45 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 176903228
• Molecular Formula: C43H50ClN9O5S
• Molecular Weight: 840.45 g/mol
• Exact Mass: 839.33
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CC(C)c1cc(N2C(S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1
• InChI: InChI=1S/C43H50ClN9O5S/c1-25(2)34-18-33(53-42(59)52(41(57)43(53,5)6)32-8-7-29(21-46)35(44)19-32)9-11-37(34)58-14-13-50-22-26(3)51(27(4)23-50)24-39(55)48-31-16-28(20-45)15-30(17-31)47-36-10-12-38(54)49-40(36)56/h7-9,11,15-19,25-27,36,42,47,59H,10,12-14,22-24H2,1-6H3,(H,48,55)(H,49,54,56)/t26-,27+,36?,42?
• InChIKey: JMFJBDIXTYETGQ-IKWXAHNCSA-N
• XLogP: 5.68
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.45
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 176903228) is 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CC(C)c1cc(N2C(S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(C#N)cc(NC3CCC(=O)NC3=O)c2)[C@@H](C)C1.

What is the InChIKey of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is JMFJBDIXTYETGQ-IKWXAHNCSA-N. The full InChI is InChI=1S/C43H50ClN9O5S/c1-25(2)34-18-33(53-42(59)52(41(57)43(53,5)6)32-8-7-29(21-46)35(44)19-32)9-11-37(34)58-14-13-50-22-26(3)51(27(4)23-50)24-39(55)48-31-16-28(20-45)15-30(17-31)47-36-10-12-38(54)49-40(36)56/h7-9,11,15-19,25-27,36,42,47,59H,10,12-14,22-24H2,1-6H3,(H,48,55)(H,49,54,56)/t26-,27+,36?,42?.

What are the key properties of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 840.45 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 176903228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).