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

C36H36BrN5O6 — CID 23778258

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778258) has the molecular formula C36H36BrN5O6 and a molecular weight of 714.62 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778258
• Molecular Formula: C36H36BrN5O6
• Molecular Weight: 714.62 g/mol
• Exact Mass: 713.18
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)cc1OC
• InChI: InChI=1S/C36H36BrN5O6/c1-45-31-17-12-24(20-32(31)46-2)22-39-35(44)36(21-26-8-3-4-9-27(26)23-40-42-38)33(29-10-5-6-11-30(29)37)48-34(41-36)25-13-15-28(16-14-25)47-19-7-18-43/h3-6,8-17,20,33,43H,7,18-19,21-23H2,1-2H3,(H,39,44)/t33-,36-/m1/s1
• InChIKey: KODSJDASRIXVMT-YYFXGUOYSA-N
• XLogP: 6.85
• TPSA: 147.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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 (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778258) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is COc1ccc(CNC(=O)[C@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2Br)cc1OC.

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

The InChIKey is KODSJDASRIXVMT-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36BrN5O6/c1-45-31-17-12-24(20-32(31)46-2)22-39-35(44)36(21-26-8-3-4-9-27(26)23-40-42-38)33(29-10-5-6-11-30(29)37)48-34(41-36)25-13-15-28(16-14-25)47-19-7-18-43/h3-6,8-17,20,33,43H,7,18-19,21-23H2,1-2H3,(H,39,44)/t33-,36-/m1/s1.

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

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 714.62 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).