2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

C36H49N3O8 — CID 138613486

About 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 138613486) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 138613486
• Molecular Formula: C36H49N3O8
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.35
• IUPAC Name: 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)C(C)(C(=O)NOC1CCCCO1)N(C)C(O)c1ccc(C#Cc2ccc(COCC(C)(C)OC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C36H49N3O8/c1-35(2,46-30-10-6-8-22-44-30)25-43-24-28-16-14-26(15-17-28)12-13-27-18-20-29(21-19-27)32(40)39(5)36(3,33(41)37-4)34(42)38-47-31-11-7-9-23-45-31/h14-21,30-32,40H,6-11,22-25H2,1-5H3,(H,37,41)(H,38,42)
• InChIKey: BCUGUIWXKYXJBN-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (CID 138613486) is 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is CNC(=O)C(C)(C(=O)NOC1CCCCO1)N(C)C(O)c1ccc(C#Cc2ccc(COCC(C)(C)OC3CCCCO3)cc2)cc1.

What is the InChIKey of 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is BCUGUIWXKYXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-35(2,46-30-10-6-8-22-44-30)25-43-24-28-16-14-26(15-17-28)12-13-27-18-20-29(21-19-27)32(40)39(5)36(3,33(41)37-4)34(42)38-47-31-11-7-9-23-45-31/h14-21,30-32,40H,6-11,22-25H2,1-5H3,(H,37,41)(H,38,42).

What are the key properties of 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 651.80 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 138613486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).