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

C47H54ClFN8O9S — CID 146398422

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

(2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146398422) has the molecular formula C47H54ClFN8O9S and a molecular weight of 961.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]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-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146398422
• Molecular Formula: C47H54ClFN8O9S
• Molecular Weight: 961.51 g/mol
• Exact Mass: 960.34
• IUPAC Name: (2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)COCCCOCCCCOc1ccc(N2C(=S)N(c3cnc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C47H54ClFN8O9S/c1-46(2,3)41(43(61)55-26-33(58)21-37(55)42(60)53-23-29-9-11-30(12-10-29)39-25-51-28-66-39)54-40(59)27-64-17-8-16-63-15-6-7-18-65-38-14-13-31(20-35(38)49)57-45(67)56(44(62)47(57,4)5)32-19-34(48)36(22-50)52-24-32/h9-14,19-20,24-25,28,33,37,41,58H,6-8,15-18,21,23,26-27H2,1-5H3,(H,53,60)(H,54,59)/t33-,37+,41?/m1/s1
• InChIKey: JIPCPCSGHQCZGB-TVQQCZCVSA-N
• XLogP: 5.71
• TPSA: 212.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.51
LogP ≤ 5	5.71
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-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]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-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146398422) is (2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]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-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]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-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)COCCCOCCCCOc1ccc(N2C(=S)N(c3cnc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1.

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

The InChIKey is JIPCPCSGHQCZGB-TVQQCZCVSA-N. The full InChI is InChI=1S/C47H54ClFN8O9S/c1-46(2,3)41(43(61)55-26-33(58)21-37(55)42(60)53-23-29-9-11-30(12-10-29)39-25-51-28-66-39)54-40(59)27-64-17-8-16-63-15-6-7-18-65-38-14-13-31(20-35(38)49)57-45(67)56(44(62)47(57,4)5)32-19-34(48)36(22-50)52-24-32/h9-14,19-20,24-25,28,33,37,41,58H,6-8,15-18,21,23,26-27H2,1-5H3,(H,53,60)(H,54,59)/t33-,37+,41?/m1/s1.

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

(2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 961.51 g/mol, XLogP of 5.71, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146398422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).