(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C40H37N5O4 — CID 23976065

About (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976065) has the molecular formula C40H37N5O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976065
• Molecular Formula: C40H37N5O4
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.28
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C40H37N5O4/c41-45-43-28-33-15-5-7-19-36(33)37-40(24-9-13-29-11-2-1-3-12-29,39(47)42-27-32-17-8-16-30-14-4-6-18-35(30)32)44-38(49-37)31-20-22-34(23-21-31)48-26-10-25-46/h1-9,11-23,37,46H,10,24-28H2,(H,42,47)/b13-9+/t37-,40-/m1/s1
• InChIKey: JZEVCFRBOFVGAL-DPPHETLESA-N
• XLogP: 8.09
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23976065) is (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(C/C=C/c1ccccc1)C(=O)NCc1cccc2ccccc12.

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

The InChIKey is JZEVCFRBOFVGAL-DPPHETLESA-N. The full InChI is InChI=1S/C40H37N5O4/c41-45-43-28-33-15-5-7-19-36(33)37-40(24-9-13-29-11-2-1-3-12-29,39(47)42-27-32-17-8-16-30-14-4-6-18-35(30)32)44-38(49-37)31-20-22-34(23-21-31)48-26-10-25-46/h1-9,11-23,37,46H,10,24-28H2,(H,42,47)/b13-9+/t37-,40-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 651.77 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).