5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide

C43H42FN5O9S — CID 156508110

About 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide

5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide (PubChem CID 156508110) has the molecular formula C43H42FN5O9S and a molecular weight of 823.90 g/mol. Its IUPAC name is 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide
• PubChem CID: 156508110
• Molecular Formula: C43H42FN5O9S
• Molecular Weight: 823.90 g/mol
• Exact Mass: 823.27
• IUPAC Name: 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide
• SMILES: O=C(CCCCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(O)O)c(F)c2c1)NCCCc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
• InChI: InChI=1S/C43H42FN5O9S/c44-40-32-23-29(16-14-28(32)22-35(58-25-26-8-2-1-3-9-26)41(40)48-24-38(52)47-59(48,55)56)57-21-5-4-13-36(50)45-20-7-10-27-15-17-33-39-30(27)11-6-12-31(39)43(54)49(33)34-18-19-37(51)46-42(34)53/h1-3,6,8-9,11-12,14-17,22-23,34,55-56H,4-5,7,10,13,18-21,24-25H2,(H,45,50)(H,47,52)(H,46,51,53)
• InChIKey: CKBALCINDHVJSS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 186.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.90
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide?

The IUPAC name of 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide (CID 156508110) is 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide.

What is the SMILES notation for 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide?

The canonical SMILES for 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide is O=C(CCCCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(O)O)c(F)c2c1)NCCCc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.

What is the InChIKey of 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide?

The InChIKey is CKBALCINDHVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42FN5O9S/c44-40-32-23-29(16-14-28(32)22-35(58-25-26-8-2-1-3-9-26)41(40)48-24-38(52)47-59(48,55)56)57-21-5-4-13-36(50)45-20-7-10-27-15-17-33-39-30(27)11-6-12-31(39)43(54)49(33)34-18-19-37(51)46-42(34)53/h1-3,6,8-9,11-12,14-17,22-23,34,55-56H,4-5,7,10,13,18-21,24-25H2,(H,45,50)(H,47,52)(H,46,51,53).

What are the key properties of 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide?

5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide has a molecular weight of 823.90 g/mol, XLogP of 6.29, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxy-N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]propyl]pentanamide is sourced from PubChem (CID 156508110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).