3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C39H48FN7O8S — CID 172608007

About 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 172608007) has the molecular formula C39H48FN7O8S and a molecular weight of 793.92 g/mol. Its IUPAC name is 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 172608007
• Molecular Formula: C39H48FN7O8S
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.33
• IUPAC Name: 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCC(=O)N4CC(c5ccc(O)c(N6CC(=O)NS6(=O)=O)c5F)=C[C@H]4CCC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C39H48FN7O8S/c1-39(2,3)15-11-26-19-25(27-6-9-31(48)36(35(27)40)46-22-33(50)42-56(46,54)55)21-45(26)34(51)14-18-44-16-12-23(13-17-44)24-5-7-28-30(20-24)43(4)38(53)47(28)29-8-10-32(49)41-37(29)52/h5-7,9,19-20,23,26,29,48H,8,10-18,21-22H2,1-4H3,(H,42,50)(H,41,49,52)/t26-,29?/m1/s1
• InChIKey: WJXRPXWNLRIPEN-QZWVJJBASA-N
• XLogP: 3.03
• TPSA: 183.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 172608007) is 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCC(=O)N4CC(c5ccc(O)c(N6CC(=O)NS6(=O)=O)c5F)=C[C@H]4CCC(C)(C)C)CC3)cc21.

What is the InChIKey of 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WJXRPXWNLRIPEN-QZWVJJBASA-N. The full InChI is InChI=1S/C39H48FN7O8S/c1-39(2,3)15-11-26-19-25(27-6-9-31(48)36(35(27)40)46-22-33(50)42-56(46,54)55)21-45(26)34(51)14-18-44-16-12-23(13-17-44)24-5-7-28-30(20-24)43(4)38(53)47(28)29-8-10-32(49)41-37(29)52/h5-7,9,19-20,23,26,29,48H,8,10-18,21-22H2,1-4H3,(H,42,50)(H,41,49,52)/t26-,29?/m1/s1.

What are the key properties of 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 793.92 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[3-[(2R)-2-(3,3-dimethylbutyl)-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2,5-dihydropyrrol-1-yl]-3-oxopropyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 172608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).