3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C37H38FN7O8S — CID 156518103

About 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156518103) has the molecular formula C37H38FN7O8S and a molecular weight of 759.82 g/mol. Its IUPAC name is 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156518103
• Molecular Formula: C37H38FN7O8S
• Molecular Weight: 759.82 g/mol
• Exact Mass: 759.25
• IUPAC Name: 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2cc1C1=CCN(C(=O)CN2CCC(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1
• InChI: InChI=1S/C37H38FN7O8S/c1-20-13-24-15-30(46)35(44-18-32(48)40-54(44,52)53)34(38)26(24)16-25(20)23-9-12-43(17-23)33(49)19-42-10-7-21(8-11-42)22-3-4-27-29(14-22)41(2)37(51)45(27)28-5-6-31(47)39-36(28)50/h3-4,9,13-16,21,28,46H,5-8,10-12,17-19H2,1-2H3,(H,40,48)(H,39,47,50)
• InChIKey: LDUFLMYJSZZCSN-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 183.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.82
LogP ≤ 5	1.91
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-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156518103) is 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2cc1C1=CCN(C(=O)CN2CCC(c3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1.

What is the InChIKey of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is LDUFLMYJSZZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O8S/c1-20-13-24-15-30(46)35(44-18-32(48)40-54(44,52)53)34(38)26(24)16-25(20)23-9-12-43(17-23)33(49)19-42-10-7-21(8-11-42)22-3-4-27-29(14-22)41(2)37(51)45(27)28-5-6-31(47)39-36(28)50/h3-4,9,13-16,21,28,46H,5-8,10-12,17-19H2,1-2H3,(H,40,48)(H,39,47,50).

What are the key properties of 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 759.82 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[2-[3-[8-fluoro-6-hydroxy-3-methyl-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156518103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).