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

C35H34BrN5O4 — CID 23919373

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919373) has the molecular formula C35H34BrN5O4 and a molecular weight of 668.59 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919373
• Molecular Formula: C35H34BrN5O4
• Molecular Weight: 668.59 g/mol
• Exact Mass: 667.18
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C35H34BrN5O4/c36-30-15-6-4-13-27(30)24-35(34(43)38-21-8-12-25-10-2-1-3-11-25)32(29-14-5-7-16-31(29)40-41-37)45-33(39-35)26-17-19-28(20-18-26)44-23-9-22-42/h1-7,10-11,13-20,32,42H,8-9,12,21-24H2,(H,38,43)/t32-,35-/m1/s1
• InChIKey: GZEFWWHXYASMOO-FHPVIJFVSA-N
• XLogP: 7.40
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.59
LogP ≤ 5	7.40
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-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (CID 23919373) is (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)NCCCc1ccccc1.

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

The InChIKey is GZEFWWHXYASMOO-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34BrN5O4/c36-30-15-6-4-13-27(30)24-35(34(43)38-21-8-12-25-10-2-1-3-11-25)32(29-14-5-7-16-31(29)40-41-37)45-33(39-35)26-17-19-28(20-18-26)44-23-9-22-42/h1-7,10-11,13-20,32,42H,8-9,12,21-24H2,(H,38,43)/t32-,35-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 668.59 g/mol, XLogP of 7.40, 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-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).