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

C33H34FN7O8S — CID 172511170

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

(2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide (PubChem CID 172511170) has the molecular formula C33H34FN7O8S and a molecular weight of 707.74 g/mol. Its IUPAC name is (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide
• PubChem CID: 172511170
• Molecular Formula: C33H34FN7O8S
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.22
• IUPAC Name: (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2c1)C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C33H34FN7O8S/c1-17(31(45)35-20-3-5-22-19(13-20)14-26(42)30(29(22)34)40-16-28(44)37-50(40,48)49)18-9-11-39(12-10-18)21-4-6-23-25(15-21)38(2)33(47)41(23)24-7-8-27(43)36-32(24)46/h3-6,13-15,17-18,24,42H,7-12,16H2,1-2H3,(H,35,45)(H,37,44)(H,36,43,46)/t17-,24?/m1/s1
• InChIKey: OQFRGOFRVKAUJT-BPNWFJGMSA-N
• XLogP: 1.99
• TPSA: 192.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
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 (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide?

The IUPAC name of (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide (CID 172511170) is (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide.

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

The canonical SMILES for (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide is C[C@@H](C(=O)Nc1ccc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2c1)C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

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

The InChIKey is OQFRGOFRVKAUJT-BPNWFJGMSA-N. The full InChI is InChI=1S/C33H34FN7O8S/c1-17(31(45)35-20-3-5-22-19(13-20)14-26(42)30(29(22)34)40-16-28(44)37-50(40,48)49)18-9-11-39(12-10-18)21-4-6-23-25(15-21)38(2)33(47)41(23)24-7-8-27(43)36-32(24)46/h3-6,13-15,17-18,24,42H,7-12,16H2,1-2H3,(H,35,45)(H,37,44)(H,36,43,46)/t17-,24?/m1/s1.

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

(2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide has a molecular weight of 707.74 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]propanamide is sourced from PubChem (CID 172511170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).