5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H54F2N8O10 — CID 176891589

About 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176891589) has the molecular formula C50H54F2N8O10 and a molecular weight of 965.02 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176891589
• Molecular Formula: C50H54F2N8O10
• Molecular Weight: 965.02 g/mol
• Exact Mass: 964.39
• IUPAC Name: 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C(=O)CCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C50H54F2N8O10/c1-29-46(30(2)70-56-29)31-6-11-40-39(26-31)54-47(41-4-3-5-45(63)58(41)34-8-10-37(51)38(52)28-34)59(40)33-14-18-57(19-15-33)44(62)16-20-67-22-24-69-25-23-68-21-17-53-32-7-9-35-36(27-32)50(66)60(49(35)65)42-12-13-43(61)55-48(42)64/h6-11,26-28,33,41-42,53H,3-5,12-25H2,1-2H3,(H,55,61,64)/t41-,42?/m0/s1
• InChIKey: OSUATEXRSPQLJW-DYJLHVNUSA-N
• XLogP: 5.96
• TPSA: 207.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.02
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176891589) is 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C(=O)CCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OSUATEXRSPQLJW-DYJLHVNUSA-N. The full InChI is InChI=1S/C50H54F2N8O10/c1-29-46(30(2)70-56-29)31-6-11-40-39(26-31)54-47(41-4-3-5-45(63)58(41)34-8-10-37(51)38(52)28-34)59(40)33-14-18-57(19-15-33)44(62)16-20-67-22-24-69-25-23-68-21-17-53-32-7-9-35-36(27-32)50(66)60(49(35)65)42-12-13-43(61)55-48(42)64/h6-11,26-28,33,41-42,53H,3-5,12-25H2,1-2H3,(H,55,61,64)/t41-,42?/m0/s1.

What are the key properties of 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 965.02 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176891589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).