2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C106H114F4N14O13S4 — CID 158977487

About 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158977487) has the molecular formula C106H114F4N14O13S4 and a molecular weight of 1996.42 g/mol. Its IUPAC name is 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158977487
• Molecular Formula: C106H114F4N14O13S4
• Molecular Weight: 1996.42 g/mol
• Exact Mass: 1994.75
• IUPAC Name: 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)OCCOCCOc2ccc(-c3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3F)cc2)C(C)(C)C)cc1.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OCCCOCC(=O)N[C@H](C(=O)N5C[C@H](C)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc3)C2=S)cc1C
• InChI: InChI=1S/C53H55F4N7O7S2.C53H59N7O6S2/c1-31-24-43(46(65)59-28-33-8-10-35(11-9-33)44-32(2)60-30-73-44)62(29-31)47(66)45(51(3,4)5)61-49(68)71-23-21-69-20-22-70-39-17-13-34(14-18-39)40-19-16-38(26-42(40)54)64-50(72)63(48(67)52(64,6)7)37-15-12-36(27-58)41(25-37)53(55,56)57;1-33-27-44(48(62)55-29-36-11-13-39(14-12-36)46-35(3)56-32-68-46)58(30-33)49(63)47(52(4,5)6)57-45(61)31-65-25-10-26-66-42-22-17-38(18-23-42)37-15-19-40(20-16-37)60-51(67)59(50(64)53(60,7)8)41-21-24-43(54-9)34(2)28-41/h8-19,25-26,30-31,43,45H,20-24,28-29H2,1-7H3,(H,59,65)(H,61,68);11-24,28,32-33,44,47H,10,25-27,29-31H2,1-8H3,(H,55,62)(H,57,61)/t31-,43+,45-;33-,44+,47-/m11/s1
• InChIKey: JOOPUECHNIPYRU-JAUPGFRJSA-N
• XLogP: 19.25
• TPSA: 304.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.42
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158977487) is 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)OCCOCCOc2ccc(-c3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3F)cc2)C(C)(C)C)cc1.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OCCCOCC(=O)N[C@H](C(=O)N5C[C@H](C)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc3)C2=S)cc1C.

What is the InChIKey of 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JOOPUECHNIPYRU-JAUPGFRJSA-N. The full InChI is InChI=1S/C53H55F4N7O7S2.C53H59N7O6S2/c1-31-24-43(46(65)59-28-33-8-10-35(11-9-33)44-32(2)60-30-73-44)62(29-31)47(66)45(51(3,4)5)61-49(68)71-23-21-69-20-22-70-39-17-13-34(14-18-39)40-19-16-38(26-42(40)54)64-50(72)63(48(67)52(64,6)7)37-15-12-36(27-58)41(25-37)53(55,56)57;1-33-27-44(48(62)55-29-36-11-13-39(14-12-36)46-35(3)56-32-68-46)58(30-33)49(63)47(52(4,5)6)57-45(61)31-65-25-10-26-66-42-22-17-38(18-23-42)37-15-19-40(20-16-37)60-51(67)59(50(64)53(60,7)8)41-21-24-43(54-9)34(2)28-41/h8-19,25-26,30-31,43,45H,20-24,28-29H2,1-7H3,(H,59,65)(H,61,68);11-24,28,32-33,44,47H,10,25-27,29-31H2,1-8H3,(H,55,62)(H,57,61)/t31-,43+,45-;33-,44+,47-/m11/s1.

What are the key properties of 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1996.42 g/mol, XLogP of 19.25, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]phenoxy]ethoxy]ethyl N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158977487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).