(2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H53F3N10O5S2 — CID 146398221

About (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146398221) has the molecular formula C53H53F3N10O5S2 and a molecular weight of 1031.20 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146398221
• Molecular Formula: C53H53F3N10O5S2
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.36
• IUPAC Name: (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-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)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cnc(-c3ccnc(N4CC[C@H](Oc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)C4)c3)c2)cc1
• InChI: InChI=1S/C53H53F3N10O5S2/c1-30(2)46(49(69)64-25-39(67)23-44(64)48(68)61-31(3)33-7-9-34(10-8-33)47-32(4)60-29-73-47)63-27-43(59-28-63)35-17-19-58-45(21-35)62-20-18-41(26-62)71-40-15-13-37(14-16-40)66-51(72)65(50(70)52(66,5)6)38-12-11-36(24-57)42(22-38)53(54,55)56/h7-17,19,21-22,27-31,39,41,44,46,67H,18,20,23,25-26H2,1-6H3,(H,61,68)/t31-,39+,41-,44-,46?/m0/s1
• InChIKey: NOFCOCVQNFATEY-KWTVKAIGSA-N
• XLogP: 8.88
• TPSA: 173.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.20
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146398221) is (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-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)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cnc(-c3ccnc(N4CC[C@H](Oc5ccc(N6C(=S)N(c7ccc(C#N)c(C(F)(F)F)c7)C(=O)C6(C)C)cc5)C4)c3)c2)cc1.

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

The InChIKey is NOFCOCVQNFATEY-KWTVKAIGSA-N. The full InChI is InChI=1S/C53H53F3N10O5S2/c1-30(2)46(49(69)64-25-39(67)23-44(64)48(68)61-31(3)33-7-9-34(10-8-33)47-32(4)60-29-73-47)63-27-43(59-28-63)35-17-19-58-45(21-35)62-20-18-41(26-62)71-40-15-13-37(14-16-40)66-51(72)65(50(70)52(66,5)6)38-12-11-36(24-57)42(22-38)53(54,55)56/h7-17,19,21-22,27-31,39,41,44,46,67H,18,20,23,25-26H2,1-6H3,(H,61,68)/t31-,39+,41-,44-,46?/m0/s1.

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

(2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1031.20 g/mol, XLogP of 8.88, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-[2-[(3S)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pyrrolidin-1-yl]-4-pyridinyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146398221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).