2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide

C34H36FN7O9S — CID 176723389

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide

2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide (PubChem CID 176723389) has the molecular formula C34H36FN7O9S and a molecular weight of 737.77 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide
• PubChem CID: 176723389
• Molecular Formula: C34H36FN7O9S
• Molecular Weight: 737.77 g/mol
• Exact Mass: 737.23
• IUPAC Name: 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide
• SMILES: CCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(CO)C(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)CC3)cc21
• InChI: InChI=1S/C34H36FN7O9S/c1-2-40-25-14-19(3-6-23(25)42(34(40)49)24-7-8-28(45)37-32(24)47)18-9-11-39(12-10-18)26(17-43)33(48)36-21-4-5-22-20(13-21)15-27(44)31(30(22)35)41-16-29(46)38-52(41,50)51/h3-6,13-15,18,24,26,43-44H,2,7-12,16-17H2,1H3,(H,36,48)(H,38,46)(H,37,45,47)
• InChIKey: ARVDCCDOKUPCCX-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 212.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.77
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
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 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide?

The IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide (CID 176723389) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide.

What is the SMILES notation for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide?

The canonical SMILES for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide is CCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(CO)C(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)CC3)cc21.

What is the InChIKey of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide?

The InChIKey is ARVDCCDOKUPCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O9S/c1-2-40-25-14-19(3-6-23(25)42(34(40)49)24-7-8-28(45)37-32(24)47)18-9-11-39(12-10-18)26(17-43)33(48)36-21-4-5-22-20(13-21)15-27(44)31(30(22)35)41-16-29(46)38-52(41,50)51/h3-6,13-15,18,24,26,43-44H,2,7-12,16-17H2,1H3,(H,36,48)(H,38,46)(H,37,45,47).

What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide?

2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide has a molecular weight of 737.77 g/mol, XLogP of 1.16, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 176723389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).