methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate

C54H56FN5O10S — CID 135210280

About methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate

methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 135210280) has the molecular formula C54H56FN5O10S and a molecular weight of 986.13 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate
• PubChem CID: 135210280
• Molecular Formula: C54H56FN5O10S
• Molecular Weight: 986.13 g/mol
• Exact Mass: 985.37
• IUPAC Name: methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate
• SMILES: COC(=O)C(c1cc(F)ccc1C)N1Cc2cccc(C#CCOCCOCCOc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2C1=O
• InChI: InChI=1S/C54H56FN5O10S/c1-32(2)47(59-28-38-10-6-7-14-42(38)51(59)63)53(65)58-30-41(61)26-44(58)50(62)56-27-37-17-16-36(49-34(4)57-31-71-49)24-45(37)70-23-22-69-21-20-68-19-9-13-35-11-8-12-39-29-60(52(64)46(35)39)48(54(66)67-5)43-25-40(55)18-15-33(43)3/h6-8,10-12,14-18,24-25,31-32,41,44,47-48,61H,19-23,26-30H2,1-5H3,(H,56,62)/t41-,44+,47+,48?/m1/s1
• InChIKey: BDSDOLASNOMZFR-FKKIHDCTSA-N
• XLogP: 6.16
• TPSA: 177.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.13
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate?

The IUPAC name of methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate (CID 135210280) is methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate.

What is the SMILES notation for methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate?

The canonical SMILES for methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1C)N1Cc2cccc(C#CCOCCOCCOc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2C1=O.

What is the InChIKey of methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate?

The InChIKey is BDSDOLASNOMZFR-FKKIHDCTSA-N. The full InChI is InChI=1S/C54H56FN5O10S/c1-32(2)47(59-28-38-10-6-7-14-42(38)51(59)63)53(65)58-30-41(61)26-44(58)50(62)56-27-37-17-16-36(49-34(4)57-31-71-49)24-45(37)70-23-22-69-21-20-68-19-9-13-35-11-8-12-39-29-60(52(64)46(35)39)48(54(66)67-5)43-25-40(55)18-15-33(43)3/h6-8,10-12,14-18,24-25,31-32,41,44,47-48,61H,19-23,26-30H2,1-5H3,(H,56,62)/t41-,44+,47+,48?/m1/s1.

What are the key properties of methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate?

methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 986.13 g/mol, XLogP of 6.16, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(5-fluoro-2-methylphenyl)-2-[4-[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135210280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).