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

C28H27N7O5 — CID 23806154

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

methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 23806154) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
• PubChem CID: 23806154
• Molecular Formula: C28H27N7O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.21
• IUPAC Name: methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C28H27N7O5/c1-38-27(37)28(17-20-7-2-3-8-21(20)18-31-34-29)25(23-9-4-5-10-24(23)33-35-30)40-26(32-28)19-11-13-22(14-12-19)39-16-6-15-36/h2-5,7-14,25,36H,6,15-18H2,1H3/t25-,28-/m1/s1
• InChIKey: PPJXKCRKHCBIBS-LEAFIULHSA-N
• XLogP: 5.87
• TPSA: 174.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate (CID 23806154) is methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate.

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

The canonical SMILES for methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is PPJXKCRKHCBIBS-LEAFIULHSA-N. The full InChI is InChI=1S/C28H27N7O5/c1-38-27(37)28(17-20-7-2-3-8-21(20)18-31-34-29)25(23-9-4-5-10-24(23)33-35-30)40-26(32-28)19-11-13-22(14-12-19)39-16-6-15-36/h2-5,7-14,25,36H,6,15-18H2,1H3/t25-,28-/m1/s1.

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

methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23806154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).