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

C27H26N8O4 — CID 23835416

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835416) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835416
• Molecular Formula: C27H26N8O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1N=[N+]=[N-])C(N)=O
• InChI: InChI=1S/C27H26N8O4/c28-26(37)27(16-19-6-2-4-9-23(19)33-35-30)24(22-8-3-1-7-20(22)17-31-34-29)39-25(32-27)18-10-12-21(13-11-18)38-15-5-14-36/h1-4,6-13,24,36H,5,14-17H2,(H2,28,37)/t24-,27-/m1/s1
• InChIKey: GTWRRYJMYGLHGP-SHQCIBLASA-N
• XLogP: 5.18
• TPSA: 191.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	5.18
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-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835416) is (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1N=[N+]=[N-])C(N)=O.

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

The InChIKey is GTWRRYJMYGLHGP-SHQCIBLASA-N. The full InChI is InChI=1S/C27H26N8O4/c28-26(37)27(16-19-6-2-4-9-23(19)33-35-30)24(22-8-3-1-7-20(22)17-31-34-29)39-25(32-27)18-10-12-21(13-11-18)38-15-5-14-36/h1-4,6-13,24,36H,5,14-17H2,(H2,28,37)/t24-,27-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.18, 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-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).