N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide

C37H36F2N6O7S — CID 156517298

About N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide

N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide (PubChem CID 156517298) has the molecular formula C37H36F2N6O7S and a molecular weight of 746.79 g/mol. Its IUPAC name is N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide
• PubChem CID: 156517298
• Molecular Formula: C37H36F2N6O7S
• Molecular Weight: 746.79 g/mol
• Exact Mass: 746.23
• IUPAC Name: N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide
• SMILES: CC(C)[C@@H](C)C1NC(=O)CCC1n1c(=O)[nH]c2cc(-c3ccc(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)c(F)c3)ccc21
• InChI: InChI=1S/C37H36F2N6O7S/c1-18(2)19(3)35-29(10-11-31(47)42-35)45-28-9-6-21(14-27(28)41-37(45)50)20-4-5-22(26(38)13-20)16-32(48)40-24-7-8-25-23(12-24)15-30(46)36(34(25)39)44-17-33(49)43-53(44,51)52/h4-9,12-15,18-19,29,35,46H,10-11,16-17H2,1-3H3,(H,40,48)(H,41,50)(H,42,47)(H,43,49)/t19-,29?,35?/m1/s1
• InChIKey: DPEGLOUFTBPBCX-CGWXXEPBSA-N
• XLogP: 4.61
• TPSA: 182.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide?

The IUPAC name of N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide (CID 156517298) is N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide?

The canonical SMILES for N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide is CC(C)[C@@H](C)C1NC(=O)CCC1n1c(=O)[nH]c2cc(-c3ccc(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6(=O)=O)c(O)cc5c4)c(F)c3)ccc21.

What is the InChIKey of N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide?

The InChIKey is DPEGLOUFTBPBCX-CGWXXEPBSA-N. The full InChI is InChI=1S/C37H36F2N6O7S/c1-18(2)19(3)35-29(10-11-31(47)42-35)45-28-9-6-21(14-27(28)41-37(45)50)20-4-5-22(26(38)13-20)16-32(48)40-24-7-8-25-23(12-24)15-30(46)36(34(25)39)44-17-33(49)43-53(44,51)52/h4-9,12-15,18-19,29,35,46H,10-11,16-17H2,1-3H3,(H,40,48)(H,41,50)(H,42,47)(H,43,49)/t19-,29?,35?/m1/s1.

What are the key properties of N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide?

N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide has a molecular weight of 746.79 g/mol, XLogP of 4.61, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[2-fluoro-4-[1-[2-[(2R)-3-methylbutan-2-yl]-6-oxopiperidin-3-yl]-2-oxo-3H-benzimidazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 156517298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).