[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C32H34N8O5 — CID 23919104

About [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23919104) has the molecular formula C32H34N8O5 and a molecular weight of 610.68 g/mol. Its IUPAC name is [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 23919104
• Molecular Formula: C32H34N8O5
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.27
• IUPAC Name: [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C32H34N8O5/c33-38-35-21-25-7-2-1-6-24(25)20-32(31(42)40-14-18-43-19-15-40)29(28-9-4-3-8-26(28)22-36-39-34)45-30(37-32)23-10-12-27(13-11-23)44-17-5-16-41/h1-4,6-13,29,41H,5,14-22H2/t29-,32-/m0/s1
• InChIKey: AXXWLHYVMPUNNH-NYDCQLBNSA-N
• XLogP: 5.43
• TPSA: 178.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	5.43
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 [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23919104) is [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-].

What is the InChIKey of [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is AXXWLHYVMPUNNH-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H34N8O5/c33-38-35-21-25-7-2-1-6-24(25)20-32(31(42)40-14-18-43-19-15-40)29(28-9-4-3-8-26(28)22-36-39-34)45-30(37-32)23-10-12-27(13-11-23)44-17-5-16-41/h1-4,6-13,29,41H,5,14-22H2/t29-,32-/m0/s1.

What are the key properties of [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

[(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 610.68 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23919104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).