(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

C36H36BrN5O7 — CID 23777502

About (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777502) has the molecular formula C36H36BrN5O7 and a molecular weight of 730.62 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777502
• Molecular Formula: C36H36BrN5O7
• Molecular Weight: 730.62 g/mol
• Exact Mass: 729.18
• IUPAC Name: (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cc(OC)c(CNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c(OC)c1
• InChI: InChI=1S/C36H36BrN5O7/c1-45-28-19-31(46-2)29(32(20-28)47-3)22-39-35(44)36(21-25-7-4-5-8-30(25)41-42-38)33(23-9-13-26(37)14-10-23)49-34(40-36)24-11-15-27(16-12-24)48-18-6-17-43/h4-5,7-16,19-20,33,43H,6,17-18,21-22H2,1-3H3,(H,39,44)/t33-,36-/m1/s1
• InChIKey: JYBMBYXFRXIZJL-YYFXGUOYSA-N
• XLogP: 6.99
• TPSA: 156.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.62
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23777502) is (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1cc(OC)c(CNC(=O)[C@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c(OC)c1.

What is the InChIKey of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is JYBMBYXFRXIZJL-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36BrN5O7/c1-45-28-19-31(46-2)29(32(20-28)47-3)22-39-35(44)36(21-25-7-4-5-8-30(25)41-42-38)33(23-9-13-26(37)14-10-23)49-34(40-36)24-11-15-27(16-12-24)48-18-6-17-43/h4-5,7-16,19-20,33,43H,6,17-18,21-22H2,1-3H3,(H,39,44)/t33-,36-/m1/s1.

What are the key properties of (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 730.62 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).