2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C53H55F3N6O8S — CID 149216106

About 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 149216106) has the molecular formula C53H55F3N6O8S and a molecular weight of 993.12 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 149216106
• Molecular Formula: C53H55F3N6O8S
• Molecular Weight: 993.12 g/mol
• Exact Mass: 992.38
• IUPAC Name: 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(C)(C)[C@H](NC(=O)COCCCCOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C53H55F3N6O8S/c1-51(2,3)47(48(66)60-30-40(63)27-43(60)44(64)23-10-33-8-11-36(12-9-33)45-29-58-32-70-45)59-46(65)31-68-24-6-7-25-69-41-21-16-35(17-22-41)34-13-18-38(19-14-34)62-50(71)61(49(67)52(62,4)5)39-20-15-37(28-57)42(26-39)53(54,55)56/h8-9,11-22,26,29,32,40,43,47,63H,6-7,10,23-25,27,30-31H2,1-5H3,(H,59,65)/t40-,43+,47-/m1/s1
• InChIKey: XHNPOJTYIBUASE-CNWGICBDSA-N
• XLogP: 8.69
• TPSA: 178.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 149216106) is 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(C)(C)[C@H](NC(=O)COCCCCOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cnco2)cc1.

What is the InChIKey of 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is XHNPOJTYIBUASE-CNWGICBDSA-N. The full InChI is InChI=1S/C53H55F3N6O8S/c1-51(2,3)47(48(66)60-30-40(63)27-43(60)44(64)23-10-33-8-11-36(12-9-33)45-29-58-32-70-45)59-46(65)31-68-24-6-7-25-69-41-21-16-35(17-22-41)34-13-18-38(19-14-34)62-50(71)61(49(67)52(62,4)5)39-20-15-37(28-57)42(26-39)53(54,55)56/h8-9,11-22,26,29,32,40,43,47,63H,6-7,10,23-25,27,30-31H2,1-5H3,(H,59,65)/t40-,43+,47-/m1/s1.

What are the key properties of 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 993.12 g/mol, XLogP of 8.69, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 149216106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).