2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C53H53F3N6O7S2 — CID 160510021

About 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 160510021) has the molecular formula C53H53F3N6O7S2 and a molecular weight of 1007.17 g/mol. Its IUPAC name is 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 160510021
• Molecular Formula: C53H53F3N6O7S2
• Molecular Weight: 1007.17 g/mol
• Exact Mass: 1006.34
• IUPAC Name: 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCCCCOc4cc(-c5scnc5C)ccc4CCC(=O)C4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C53H53F3N6O7S2/c1-31(2)46(60-28-35-11-7-8-12-40(35)48(60)65)49(66)59-29-38(63)27-43(59)44(64)22-15-33-13-14-34(47-32(3)58-30-71-47)25-45(33)69-24-10-9-23-68-39-19-16-36(17-20-39)62-51(70)61(50(67)52(62,4)5)37-18-21-42(57-6)41(26-37)53(54,55)56/h7-8,11-14,16-21,25-26,30-31,38,43,46,63H,9-10,15,22-24,27-29H2,1-5H3/t38-,43?,46+/m1/s1
• InChIKey: QSXRIZPLIDSKBQ-GKHDKAFCSA-N
• XLogP: 9.99
• TPSA: 137.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.17
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 160510021) is 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCCCCOc4cc(-c5scnc5C)ccc4CCC(=O)C4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is QSXRIZPLIDSKBQ-GKHDKAFCSA-N. The full InChI is InChI=1S/C53H53F3N6O7S2/c1-31(2)46(60-28-35-11-7-8-12-40(35)48(60)65)49(66)59-29-38(63)27-43(59)44(64)22-15-33-13-14-34(47-32(3)58-30-71-47)25-45(33)69-24-10-9-23-68-39-19-16-36(17-20-39)62-51(70)61(50(67)52(62,4)5)37-18-21-42(57-6)41(26-37)53(54,55)56/h7-8,11-14,16-21,25-26,30-31,38,43,46,63H,9-10,15,22-24,27-29H2,1-5H3/t38-,43?,46+/m1/s1.

What are the key properties of 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 1007.17 g/mol, XLogP of 9.99, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[2-[4-[4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 160510021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).