N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C43H42F4N6O8S3 — CID 175906917

About N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 175906917) has the molecular formula C43H42F4N6O8S3 and a molecular weight of 943.04 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 175906917
• Molecular Formula: C43H42F4N6O8S3
• Molecular Weight: 943.04 g/mol
• Exact Mass: 942.22
• IUPAC Name: N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C1CCC(N2Cc3c(ccc(CN4CC5CC(C4)N5CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccccc5)cc4S(=O)(=O)C(F)(F)F)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C43H42F4N6O8S3/c44-39-27(11-13-33-34(39)24-53(42(33)57)36-15-16-38(54)49-41(36)56)21-51-22-29-19-30(23-51)52(29)18-17-28(25-62-31-9-5-2-6-10-31)48-35-14-12-32(20-37(35)63(58,59)43(45,46)47)64(60,61)50-40(55)26-7-3-1-4-8-26/h1-14,20,28-30,36,48H,15-19,21-25H2,(H,50,55)(H,49,54,56)/t28-,29?,30?,36?/m1/s1
• InChIKey: PBLIIQQSRWHIBB-AXHXCJPKSA-N
• XLogP: 4.92
• TPSA: 182.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.04
LogP ≤ 5	4.92
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 175906917) is N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C1CCC(N2Cc3c(ccc(CN4CC5CC(C4)N5CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccccc5)cc4S(=O)(=O)C(F)(F)F)c3F)C2=O)C(=O)N1.

What is the InChIKey of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is PBLIIQQSRWHIBB-AXHXCJPKSA-N. The full InChI is InChI=1S/C43H42F4N6O8S3/c44-39-27(11-13-33-34(39)24-53(42(33)57)36-15-16-38(54)49-41(36)56)21-51-22-29-19-30(23-51)52(29)18-17-28(25-62-31-9-5-2-6-10-31)48-35-14-12-32(20-37(35)63(58,59)43(45,46)47)64(60,61)50-40(55)26-7-3-1-4-8-26/h1-14,20,28-30,36,48H,15-19,21-25H2,(H,50,55)(H,49,54,56)/t28-,29?,30?,36?/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 943.04 g/mol, XLogP of 4.92, 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 175906917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).