3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine

C55H61N3O8S — CID 59718374

About 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine (PubChem CID 59718374) has the molecular formula C55H61N3O8S and a molecular weight of 924.17 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine
• PubChem CID: 59718374
• Molecular Formula: C55H61N3O8S
• Molecular Weight: 924.17 g/mol
• Exact Mass: 923.42
• IUPAC Name: 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine
• SMILES: COCCOCc1cc(C(C)(C)c2ccc(OC)cc2)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)c(CNCCCn5ccnc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C55H61N3O8S/c1-54(2,44-13-27-52(63-7)40(35-44)37-56-29-8-31-58-32-30-57-39-58)43-11-17-47(18-12-43)65-48-19-23-50(24-20-48)67(59,60)51-25-21-49(22-26-51)66-53-28-14-45(36-41(53)38-64-34-33-61-5)55(3,4)42-9-15-46(62-6)16-10-42/h9-28,30,32,35-36,39,56H,8,29,31,33-34,37-38H2,1-7H3
• InChIKey: DMLLBUFMQKCNMW-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 119.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.17
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine (CID 59718374) is 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine?

The canonical SMILES for 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine is COCCOCc1cc(C(C)(C)c2ccc(OC)cc2)ccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)c(CNCCCn5ccnc5)c4)cc3)cc2)cc1.

What is the InChIKey of 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine?

The InChIKey is DMLLBUFMQKCNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N3O8S/c1-54(2,44-13-27-52(63-7)40(35-44)37-56-29-8-31-58-32-30-57-39-58)43-11-17-47(18-12-43)65-48-19-23-50(24-20-48)67(59,60)51-25-21-49(22-26-51)66-53-28-14-45(36-41(53)38-64-34-33-61-5)55(3,4)42-9-15-46(62-6)16-10-42/h9-28,30,32,35-36,39,56H,8,29,31,33-34,37-38H2,1-7H3.

What are the key properties of 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine?

3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine has a molecular weight of 924.17 g/mol, XLogP of 11.31, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-imidazol-1-yl-N-[[2-methoxy-5-[2-[4-[4-[4-[2-(2-methoxyethoxymethyl)-4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 59718374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).