(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H49F3N8O9S — CID 122429154

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122429154) has the molecular formula C49H49F3N8O9S and a molecular weight of 983.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122429154
• Molecular Formula: C49H49F3N8O9S
• Molecular Weight: 983.04 g/mol
• Exact Mass: 982.33
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)COc1ccc(OCCOc2ccc(N3C(=S)N(c4cnc(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)NCc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C49H49F3N8O9S/c1-47(2,3)42(44(64)58-26-33(61)21-39(58)43(63)56-23-29-6-8-30(9-7-29)40-25-54-28-69-40)57-41(62)27-68-36-16-14-35(15-17-36)67-19-18-66-34-12-10-31(11-13-34)60-46(70)59(45(65)48(60,4)5)32-20-37(49(50,51)52)38(22-53)55-24-32/h6-17,20,24-25,28,33,39,42,61H,18-19,21,23,26-27H2,1-5H3,(H,56,63)(H,57,62)/t33-,39+,42-/m1/s1
• InChIKey: DGSPSEOTUSTBBY-CYPXEDANSA-N
• XLogP: 6.19
• TPSA: 212.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122429154) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)COc1ccc(OCCOc2ccc(N3C(=S)N(c4cnc(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)NCc1ccc(-c2cnco2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DGSPSEOTUSTBBY-CYPXEDANSA-N. The full InChI is InChI=1S/C49H49F3N8O9S/c1-47(2,3)42(44(64)58-26-33(61)21-39(58)43(63)56-23-29-6-8-30(9-7-29)40-25-54-28-69-40)57-41(62)27-68-36-16-14-35(15-17-36)67-19-18-66-34-12-10-31(11-13-34)60-46(70)59(45(65)48(60,4)5)32-20-37(49(50,51)52)38(22-53)55-24-32/h6-17,20,24-25,28,33,39,42,61H,18-19,21,23,26-27H2,1-5H3,(H,56,63)(H,57,62)/t33-,39+,42-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 983.04 g/mol, XLogP of 6.19, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122429154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).