(4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C39H41N5O4 — CID 23778419

About (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778419) has the molecular formula C39H41N5O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778419
• Molecular Formula: C39H41N5O4
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.32
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCC2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H41N5O4/c40-44-43-35-15-8-7-14-33(35)26-39(38(46)41-27-28-10-3-1-4-11-28)36(31-18-16-30(17-19-31)29-12-5-2-6-13-29)48-37(42-39)32-20-22-34(23-21-32)47-25-9-24-45/h2,5-8,12-23,28,36,45H,1,3-4,9-11,24-27H2,(H,41,46)/t36-,39-/m1/s1
• InChIKey: WZTHJVJJKXDZMM-AEGYFVCZSA-N
• XLogP: 8.25
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	8.25
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)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23778419) is (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCC2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is WZTHJVJJKXDZMM-AEGYFVCZSA-N. The full InChI is InChI=1S/C39H41N5O4/c40-44-43-35-15-8-7-14-33(35)26-39(38(46)41-27-28-10-3-1-4-11-28)36(31-18-16-30(17-19-31)29-12-5-2-6-13-29)48-37(42-39)32-20-22-34(23-21-32)47-25-9-24-45/h2,5-8,12-23,28,36,45H,1,3-4,9-11,24-27H2,(H,41,46)/t36-,39-/m1/s1.

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).