(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

C38H39N5O7 — CID 23948074

About (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948074) has the molecular formula C38H39N5O7 and a molecular weight of 677.76 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23948074
• Molecular Formula: C38H39N5O7
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.28
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cc(OC)c(CNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2N=[N+]=[N-])c(OC)c1
• InChI: InChI=1S/C38H39N5O7/c1-46-29-23-33(47-2)31(34(24-29)48-3)25-40-37(45)38(20-9-13-26-11-5-4-6-12-26)35(30-14-7-8-15-32(30)42-43-39)50-36(41-38)27-16-18-28(19-17-27)49-22-10-21-44/h4-9,11-19,23-24,35,44H,10,20-22,25H2,1-3H3,(H,40,45)/b13-9+/t35-,38-/m1/s1
• InChIKey: XJAVUGWFJVWRBA-WOPLDHMESA-N
• XLogP: 7.09
• TPSA: 156.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23948074) is (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1cc(OC)c(CNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2N=[N+]=[N-])c(OC)c1.

What is the InChIKey of (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is XJAVUGWFJVWRBA-WOPLDHMESA-N. The full InChI is InChI=1S/C38H39N5O7/c1-46-29-23-33(47-2)31(34(24-29)48-3)25-40-37(45)38(20-9-13-26-11-5-4-6-12-26)35(30-14-7-8-15-32(30)42-43-39)50-36(41-38)27-16-18-28(19-17-27)49-22-10-21-44/h4-9,11-19,23-24,35,44H,10,20-22,25H2,1-3H3,(H,40,45)/b13-9+/t35-,38-/m1/s1.

What are the key properties of (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 677.76 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).