(4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H65F3N8O8S2 — CID 157254568

About (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 157254568) has the molecular formula C55H65F3N8O8S2 and a molecular weight of 1087.30 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 157254568
• Molecular Formula: C55H65F3N8O8S2
• Molecular Weight: 1087.30 g/mol
• Exact Mass: 1086.43
• IUPAC Name: (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CN2CCO[C@@H](CN3CCO[C@@H](COc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65F3N8O8S2/c1-33(35-8-10-36(11-9-35)48-34(2)60-32-76-48)61-49(69)47-24-41(68)27-64(47)50(70)46(53(3,4)5)23-40(67)26-62-18-20-72-43(28-62)29-63-19-21-73-44(30-63)31-74-42-16-14-38(15-17-42)66-52(75)65(51(71)54(66,6)7)39-13-12-37(25-59)45(22-39)55(56,57)58/h8-17,22,32-33,41,43-44,46-47,68H,18-21,23-24,26-31H2,1-7H3,(H,61,69)/t33-,41+,43+,44+,46+,47?/m0/s1
• InChIKey: AWSUQODBNYBSJB-UCNQFFCCSA-N
• XLogP: 7.17
• TPSA: 181.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.30
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 157254568) is (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CN2CCO[C@@H](CN3CCO[C@@H](COc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is AWSUQODBNYBSJB-UCNQFFCCSA-N. The full InChI is InChI=1S/C55H65F3N8O8S2/c1-33(35-8-10-36(11-9-35)48-34(2)60-32-76-48)61-49(69)47-24-41(68)27-64(47)50(70)46(53(3,4)5)23-40(67)26-62-18-20-72-43(28-62)29-63-19-21-73-44(30-63)31-74-42-16-14-38(15-17-42)66-52(75)65(51(71)54(66,6)7)39-13-12-37(25-59)45(22-39)55(56,57)58/h8-17,22,32-33,41,43-44,46-47,68H,18-21,23-24,26-31H2,1-7H3,(H,61,69)/t33-,41+,43+,44+,46+,47?/m0/s1.

What are the key properties of (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1087.30 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-tert-butyl-5-[(2S)-2-[[(2R)-2-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]morpholin-4-yl]methyl]morpholin-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).