2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C57H68N4O12S2 — CID 160671899

About 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 160671899) has the molecular formula C57H68N4O12S2 and a molecular weight of 1065.32 g/mol. Its IUPAC name is 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 160671899
• Molecular Formula: C57H68N4O12S2
• Molecular Weight: 1065.32 g/mol
• Exact Mass: 1064.43
• IUPAC Name: 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)CCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)CCc4ccc(-c5sccc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C57H68N4O12S2/c1-8-24-72-43-13-10-14-44(32-43)73-51-33-47-46(59(6)56(67)60(47)7)30-41(51)36-75(68,69)45-15-9-12-40(29-45)49(63)16-11-25-70-26-27-71-35-52(65)58-54(57(3,4)5)55(66)61-34-42(62)31-48(61)50(64)22-19-38-17-20-39(21-18-38)53-37(2)23-28-74-53/h9-10,12-15,17-18,20-21,23,28-30,32-33,42,48,54,62H,8,11,16,19,22,24-27,31,34-36H2,1-7H3,(H,58,65)/t42-,48+,54-/m1/s1
• InChIKey: QQWFPSQXRPTEKA-PUYZZUSXSA-N
• XLogP: 8.16
• TPSA: 201.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.32
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 160671899) is 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)CCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)CCc4ccc(-c5sccc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is QQWFPSQXRPTEKA-PUYZZUSXSA-N. The full InChI is InChI=1S/C57H68N4O12S2/c1-8-24-72-43-13-10-14-44(32-43)73-51-33-47-46(59(6)56(67)60(47)7)30-41(51)36-75(68,69)45-15-9-12-40(29-45)49(63)16-11-25-70-26-27-71-35-52(65)58-54(57(3,4)5)55(66)61-34-42(62)31-48(61)50(64)22-19-38-17-20-39(21-18-38)53-37(2)23-28-74-53/h9-10,12-15,17-18,20-21,23,28-30,32-33,42,48,54,62H,8,11,16,19,22,24-27,31,34-36H2,1-7H3,(H,58,65)/t42-,48+,54-/m1/s1.

What are the key properties of 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 1065.32 g/mol, XLogP of 8.16, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-4-oxobutoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 160671899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).