(4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide

C36H38N2O7 — CID 23864424

About (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864424) has the molecular formula C36H38N2O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864424
• Molecular Formula: C36H38N2O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.27
• IUPAC Name: (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C(=O)NCc2cccc(OC)c2OC)c1
• InChI: InChI=1S/C36H38N2O7/c1-41-30-14-7-12-27(22-30)33-36(23-25-10-5-4-6-11-25,35(40)37-24-28-13-8-15-31(42-2)32(28)43-3)38-34(45-33)26-16-18-29(19-17-26)44-21-9-20-39/h4-8,10-19,22,33,39H,9,20-21,23-24H2,1-3H3,(H,37,40)/t33-,36-/m1/s1
• InChIKey: OHMOZJQQPJURIX-YYFXGUOYSA-N
• XLogP: 5.29
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23864424) is (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C(=O)NCc2cccc(OC)c2OC)c1.

What is the InChIKey of (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The InChIKey is OHMOZJQQPJURIX-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H38N2O7/c1-41-30-14-7-12-27(22-30)33-36(23-25-10-5-4-6-11-25,35(40)37-24-28-13-8-15-31(42-2)32(28)43-3)38-34(45-33)26-16-18-29(19-17-26)44-21-9-20-39/h4-8,10-19,22,33,39H,9,20-21,23-24H2,1-3H3,(H,37,40)/t33-,36-/m1/s1.

What are the key properties of (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).