N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C44H44F4N6O8S3 — CID 175906457

About N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 175906457) has the molecular formula C44H44F4N6O8S3 and a molecular weight of 957.06 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 175906457
• Molecular Formula: C44H44F4N6O8S3
• Molecular Weight: 957.06 g/mol
• Exact Mass: 956.23
• IUPAC Name: N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C1CCC(N2Cc3cc(CN4CC5CCC4CN5CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccccc5)cc4S(=O)(=O)C(F)(F)F)cc(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C44H44F4N6O8S3/c45-35-20-27(19-29-23-54(43(58)40(29)35)37-15-16-39(55)50-42(37)57)22-53-25-31-11-12-32(53)24-52(31)18-17-30(26-63-33-9-5-2-6-10-33)49-36-14-13-34(21-38(36)64(59,60)44(46,47)48)65(61,62)51-41(56)28-7-3-1-4-8-28/h1-10,13-14,19-21,30-32,37,49H,11-12,15-18,22-26H2,(H,51,56)(H,50,55,57)/t30-,31?,32?,37?/m1/s1
• InChIKey: AAATZXGWVHQKOU-XYBWYHQCSA-N
• XLogP: 5.31
• TPSA: 182.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.06
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 175906457) is N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C1CCC(N2Cc3cc(CN4CC5CCC4CN5CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccccc5)cc4S(=O)(=O)C(F)(F)F)cc(F)c3C2=O)C(=O)N1.

What is the InChIKey of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is AAATZXGWVHQKOU-XYBWYHQCSA-N. The full InChI is InChI=1S/C44H44F4N6O8S3/c45-35-20-27(19-29-23-54(43(58)40(29)35)37-15-16-39(55)50-42(37)57)22-53-25-31-11-12-32(53)24-52(31)18-17-30(26-63-33-9-5-2-6-10-33)49-36-14-13-34(21-38(36)64(59,60)44(46,47)48)65(61,62)51-41(56)28-7-3-1-4-8-28/h1-10,13-14,19-21,30-32,37,49H,11-12,15-18,22-26H2,(H,51,56)(H,50,55,57)/t30-,31?,32?,37?/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 957.06 g/mol, XLogP of 5.31, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 175906457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).