3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide

C58H72N6O13S2 — CID 160683315

About 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide

3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 160683315) has the molecular formula C58H72N6O13S2 and a molecular weight of 1125.38 g/mol. Its IUPAC name is 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 160683315
• Molecular Formula: C58H72N6O13S2
• Molecular Weight: 1125.38 g/mol
• Exact Mass: 1124.46
• IUPAC Name: 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)C[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C58H72N6O13S2/c1-9-21-76-44-13-11-14-45(31-44)77-51-32-48-47(62(7)57(70)63(48)8)29-42(51)35-79(71,72)46-15-10-12-41(28-46)55(68)59-20-22-73-23-24-74-25-26-75-34-52(67)61-54(58(4,5)6)56(69)64-33-43(65)30-49(64)50(66)27-37(2)39-16-18-40(19-17-39)53-38(3)60-36-78-53/h10-19,28-29,31-32,36-37,43,49,54,65H,9,20-27,30,33-35H2,1-8H3,(H,59,68)(H,61,67)/t37-,43-,49+,54-/m1/s1
• InChIKey: ROKYUEBKKNNICR-ROLDXWASSA-N
• XLogP: 6.90
• TPSA: 235.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.38
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 160683315) is 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide is CCCOc1cccc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)C[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is ROKYUEBKKNNICR-ROLDXWASSA-N. The full InChI is InChI=1S/C58H72N6O13S2/c1-9-21-76-44-13-11-14-45(31-44)77-51-32-48-47(62(7)57(70)63(48)8)29-42(51)35-79(71,72)46-15-10-12-41(28-46)55(68)59-20-22-73-23-24-74-25-26-75-34-52(67)61-54(58(4,5)6)56(69)64-33-43(65)30-49(64)50(66)27-37(2)39-16-18-40(19-17-39)53-38(3)60-36-78-53/h10-19,28-29,31-32,36-37,43,49,54,65H,9,20-27,30,33-35H2,1-8H3,(H,59,68)(H,61,67)/t37-,43-,49+,54-/m1/s1.

What are the key properties of 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide?

3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 1125.38 g/mol, XLogP of 6.90, 27 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]methylsulfonyl]-N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 160683315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).