(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide

C36H36BrN5O4 — CID 23947994

About (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947994) has the molecular formula C36H36BrN5O4 and a molecular weight of 682.62 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947994
• Molecular Formula: C36H36BrN5O4
• Molecular Weight: 682.62 g/mol
• Exact Mass: 681.20
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C36H36BrN5O4/c37-32-16-7-6-15-31(32)33-36(24-28-13-4-5-14-29(28)25-40-42-38,35(44)39-21-8-12-26-10-2-1-3-11-26)41-34(46-33)27-17-19-30(20-18-27)45-23-9-22-43/h1-7,10-11,13-20,33,43H,8-9,12,21-25H2,(H,39,44)/t33-,36-/m1/s1
• InChIKey: GFAQBEMVOIDJNO-YYFXGUOYSA-N
• XLogP: 7.27
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.62
LogP ≤ 5	7.27
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-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (CID 23947994) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is GFAQBEMVOIDJNO-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36BrN5O4/c37-32-16-7-6-15-31(32)33-36(24-28-13-4-5-14-29(28)25-40-42-38,35(44)39-21-8-12-26-10-2-1-3-11-26)41-34(46-33)27-17-19-30(20-18-27)45-23-9-22-43/h1-7,10-11,13-20,33,43H,8-9,12,21-25H2,(H,39,44)/t33-,36-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 682.62 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).