(3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H42FN7O8S2 — CID 166549735

About (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166549735) has the molecular formula C40H42FN7O8S2 and a molecular weight of 831.95 g/mol. Its IUPAC name is (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166549735
• Molecular Formula: C40H42FN7O8S2
• Molecular Weight: 831.95 g/mol
• Exact Mass: 831.25
• IUPAC Name: (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CC4C(=O)N4CCC5(C4)S[C@H]5c4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)CC3)cc21
• InChI: InChI=1S/C40H42FN7O8S2/c1-44-30-16-22(4-5-28(30)48(39(44)54)29-6-7-32(50)42-37(29)52)21-8-11-45(12-9-21)18-25-15-27(25)38(53)46-13-10-40(20-46)36(57-40)24-3-2-23-17-31(49)35(34(41)26(23)14-24)47-19-33(51)43-58(47,55)56/h2-5,14,16-17,21,25,27,29,36,49H,6-13,15,18-20H2,1H3,(H,43,51)(H,42,50,52)/t25?,27?,29-,36+,40?/m1/s1
• InChIKey: PSSIJBQANZQHIN-BHEVMMOGSA-N
• XLogP: 2.77
• TPSA: 183.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.95
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166549735) is (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CC4C(=O)N4CCC5(C4)S[C@H]5c4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)CC3)cc21.

What is the InChIKey of (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is PSSIJBQANZQHIN-BHEVMMOGSA-N. The full InChI is InChI=1S/C40H42FN7O8S2/c1-44-30-16-22(4-5-28(30)48(39(44)54)29-6-7-32(50)42-37(29)52)21-8-11-45(12-9-21)18-25-15-27(25)38(53)46-13-10-40(20-46)36(57-40)24-3-2-23-17-31(49)35(34(41)26(23)14-24)47-19-33(51)43-58(47,55)56/h2-5,14,16-17,21,25,27,29,36,49H,6-13,15,18-20H2,1H3,(H,43,51)(H,42,50,52)/t25?,27?,29-,36+,40?/m1/s1.

What are the key properties of (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 831.95 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[1-[[2-[(2S)-2-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-1-thia-6-azaspiro[2.4]heptane-6-carbonyl]cyclopropyl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166549735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).