(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide

C36H37BrN6O7 — CID 23891192

About (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891192) has the molecular formula C36H37BrN6O7 and a molecular weight of 745.63 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891192
• Molecular Formula: C36H37BrN6O7
• Molecular Weight: 745.63 g/mol
• Exact Mass: 744.19
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2N=[N+]=[N-])cc(OC)c1OC
• InChI: InChI=1S/C36H37BrN6O7/c1-46-30-19-24(20-31(47-2)32(30)48-3)22-39-42-35(45)36(21-23-9-13-26(37)14-10-23)33(28-7-4-5-8-29(28)41-43-38)50-34(40-36)25-11-15-27(16-12-25)49-18-6-17-44/h4-5,7-16,19-20,33,39,44H,6,17-18,21-22H2,1-3H3,(H,42,45)/t33-,36-/m0/s1
• InChIKey: KYDREGCZHSVCMP-JUKUECOXSA-N
• XLogP: 6.50
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.63
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23891192) is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2N=[N+]=[N-])cc(OC)c1OC.

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

The InChIKey is KYDREGCZHSVCMP-JUKUECOXSA-N. The full InChI is InChI=1S/C36H37BrN6O7/c1-46-30-19-24(20-31(47-2)32(30)48-3)22-39-42-35(45)36(21-23-9-13-26(37)14-10-23)33(28-7-4-5-8-29(28)41-43-38)50-34(40-36)25-11-15-27(16-12-25)49-18-6-17-44/h4-5,7-16,19-20,33,39,44H,6,17-18,21-22H2,1-3H3,(H,42,45)/t33-,36-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 745.63 g/mol, XLogP of 6.50, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).