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

C36H41N5O5 — CID 23947967

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947967) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947967
• Molecular Formula: C36H41N5O5
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.31
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-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)NCC1(O)CCCCC1
• InChI: InChI=1S/C36H41N5O5/c37-41-39-25-29-14-5-6-15-31(29)32-36(22-9-13-27-11-3-1-4-12-27,34(43)38-26-35(44)20-7-2-8-21-35)40-33(46-32)28-16-18-30(19-17-28)45-24-10-23-42/h1,3-6,9,11-19,32,42,44H,2,7-8,10,20-26H2,(H,38,43)/b13-9+/t32-,36-/m1/s1
• InChIKey: AYKFUHPTYFKNJX-VUEPGYGQSA-N
• XLogP: 6.43
• TPSA: 149.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23947967) is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-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)NCC1(O)CCCCC1.

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

The InChIKey is AYKFUHPTYFKNJX-VUEPGYGQSA-N. The full InChI is InChI=1S/C36H41N5O5/c37-41-39-25-29-14-5-6-15-31(29)32-36(22-9-13-27-11-3-1-4-12-27,34(43)38-26-35(44)20-7-2-8-21-35)40-33(46-32)28-16-18-30(19-17-28)45-24-10-23-42/h1,3-6,9,11-19,32,42,44H,2,7-8,10,20-26H2,(H,38,43)/b13-9+/t32-,36-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 623.75 g/mol, XLogP of 6.43, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).