(4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C33H38N2O6 — CID 23807112

About (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23807112) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23807112
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(OC)c(CCNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2C)c1
• InChI: InChI=1S/C33H38N2O6/c1-24-33(19-7-11-25-9-5-4-6-10-25,32(37)34-20-18-27-23-29(38-2)16-17-30(27)39-3)35-31(41-24)26-12-14-28(15-13-26)40-22-8-21-36/h4-7,9-17,23-24,36H,8,18-22H2,1-3H3,(H,34,37)/b11-7+/t24-,33-/m1/s1
• InChIKey: ZBIBMBMUHLVAPS-CCNCUNRISA-N
• XLogP: 4.83
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23807112) is (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is COc1ccc(OC)c(CCNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2C)c1.

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

The InChIKey is ZBIBMBMUHLVAPS-CCNCUNRISA-N. The full InChI is InChI=1S/C33H38N2O6/c1-24-33(19-7-11-25-9-5-4-6-10-25,32(37)34-20-18-27-23-29(38-2)16-17-30(27)39-3)35-31(41-24)26-12-14-28(15-13-26)40-22-8-21-36/h4-7,9-17,23-24,36H,8,18-22H2,1-3H3,(H,34,37)/b11-7+/t24-,33-/m1/s1.

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

(4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 4.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23807112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).