10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide

C59H72N4O10S2 — CID 158200207

About 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide

10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide (PubChem CID 158200207) has the molecular formula C59H72N4O10S2 and a molecular weight of 1061.38 g/mol. Its IUPAC name is 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide.

Molecular Properties

• Compound Name: 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide
• PubChem CID: 158200207
• Molecular Formula: C59H72N4O10S2
• Molecular Weight: 1061.38 g/mol
• Exact Mass: 1060.47
• IUPAC Name: 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)CCCCCCCCC(=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/C59H72N4O10S2/c1-8-30-72-45-18-16-19-46(35-45)73-53-36-49-48(61(6)58(69)62(49)7)33-43(53)38-75(70,71)47-20-15-17-42(32-47)51(65)21-13-11-9-10-12-14-22-54(67)60-56(59(3,4)5)57(68)63-37-44(64)34-50(63)52(66)28-25-40-23-26-41(27-24-40)55-39(2)29-31-74-55/h15-20,23-24,26-27,29,31-33,35-36,44,50,56,64H,8-14,21-22,25,28,30,34,37-38H2,1-7H3,(H,60,67)/t44-,50+,56-/m1/s1
• InChIKey: CJVLOJUSTUBRGV-YBZXTNTBSA-N
• XLogP: 10.47
• TPSA: 183.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.38
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide?

The IUPAC name of 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide (CID 158200207) is 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide.

What is the SMILES notation for 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide?

The canonical SMILES for 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide is CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)CCCCCCCCC(=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 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide?

The InChIKey is CJVLOJUSTUBRGV-YBZXTNTBSA-N. The full InChI is InChI=1S/C59H72N4O10S2/c1-8-30-72-45-18-16-19-46(35-45)73-53-36-49-48(61(6)58(69)62(49)7)33-43(53)38-75(70,71)47-20-15-17-42(32-47)51(65)21-13-11-9-10-12-14-22-54(67)60-56(59(3,4)5)57(68)63-37-44(64)34-50(63)52(66)28-25-40-23-26-41(27-24-40)55-39(2)29-31-74-55/h15-20,23-24,26-27,29,31-33,35-36,44,50,56,64H,8-14,21-22,25,28,30,34,37-38H2,1-7H3,(H,60,67)/t44-,50+,56-/m1/s1.

What are the key properties of 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide?

10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide has a molecular weight of 1061.38 g/mol, XLogP of 10.47, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]phenyl]-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]-10-oxodecanamide is sourced from PubChem (CID 158200207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).