2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C52H54ClFN6O7S2 — CID 158767095

About 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 158767095) has the molecular formula C52H54ClFN6O7S2 and a molecular weight of 993.62 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 158767095
• Molecular Formula: C52H54ClFN6O7S2
• Molecular Weight: 993.62 g/mol
• Exact Mass: 992.32
• IUPAC Name: 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(C)(C)[C@H](NC(=O)COCCCCOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)c(F)c2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C52H54ClFN6O7S2/c1-51(2,3)47(48(64)58-29-38(61)26-43(58)44(62)21-10-32-8-11-34(12-9-32)45-28-56-31-69-45)57-46(63)30-66-22-6-7-23-67-39-18-14-33(15-19-39)35-16-20-42(41(54)24-35)60-50(68)59(49(65)52(60,4)5)37-17-13-36(27-55)40(53)25-37/h8-9,11-20,24-25,28,31,38,43,47,61H,6-7,10,21-23,26,29-30H2,1-5H3,(H,57,63)/t38-,43+,47-/m1/s1
• InChIKey: IPJXWVFTPUDYHN-MXPJCAPISA-N
• XLogP: 8.93
• TPSA: 165.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.62
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 158767095) is 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(C)(C)[C@H](NC(=O)COCCCCOc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)c(F)c2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1.

What is the InChIKey of 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is IPJXWVFTPUDYHN-MXPJCAPISA-N. The full InChI is InChI=1S/C52H54ClFN6O7S2/c1-51(2,3)47(48(64)58-29-38(61)26-43(58)44(62)21-10-32-8-11-34(12-9-32)45-28-56-31-69-45)57-46(63)30-66-22-6-7-23-67-39-18-14-33(15-19-39)35-16-20-42(41(54)24-35)60-50(68)59(49(65)52(60,4)5)37-17-13-36(27-55)40(53)25-37/h8-9,11-20,24-25,28,31,38,43,47,61H,6-7,10,21-23,26,29-30H2,1-5H3,(H,57,63)/t38-,43+,47-/m1/s1.

What are the key properties of 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 993.62 g/mol, XLogP of 8.93, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorophenyl]phenoxy]butoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 158767095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).