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

C32H28N8O4 — CID 23863518

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863518) has the molecular formula C32H28N8O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23863518
• Molecular Formula: C32H28N8O4
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.22
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)Nc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C32H28N8O4/c33-39-37-27-13-6-4-9-23(27)21-32(31(42)35-24-10-2-1-3-11-24)29(26-12-5-7-14-28(26)38-40-34)44-30(36-32)22-15-17-25(18-16-22)43-20-8-19-41/h1-7,9-18,29,41H,8,19-21H2,(H,35,42)/t29-,32-/m1/s1
• InChIKey: GHSYKJXMBPJESX-QLWXXVCSSA-N
• XLogP: 7.47
• TPSA: 177.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
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-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23863518) is (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)Nc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is GHSYKJXMBPJESX-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H28N8O4/c33-39-37-27-13-6-4-9-23(27)21-32(31(42)35-24-10-2-1-3-11-24)29(26-12-5-7-14-28(26)38-40-34)44-30(36-32)22-15-17-25(18-16-22)43-20-8-19-41/h1-7,9-18,29,41H,8,19-21H2,(H,35,42)/t29-,32-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).