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

C35H35BrN6O6 — CID 23748856

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

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748856) has the molecular formula C35H35BrN6O6 and a molecular weight of 715.60 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748856
• Molecular Formula: C35H35BrN6O6
• Molecular Weight: 715.60 g/mol
• Exact Mass: 714.18
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2N=[N+]=[N-])c(OC)c1
• InChI: InChI=1S/C35H35BrN6O6/c1-45-28-17-12-25(31(20-28)46-2)22-38-41-34(44)35(21-23-8-13-26(36)14-9-23)32(29-6-3-4-7-30(29)40-42-37)48-33(39-35)24-10-15-27(16-11-24)47-19-5-18-43/h3-4,6-17,20,32,38,43H,5,18-19,21-22H2,1-2H3,(H,41,44)/t32-,35-/m0/s1
• InChIKey: GYJGBZYPDDCQLY-SHUZPENHSA-N
• XLogP: 6.49
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
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': '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]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23748856) is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2N=[N+]=[N-])c(OC)c1.

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

The InChIKey is GYJGBZYPDDCQLY-SHUZPENHSA-N. The full InChI is InChI=1S/C35H35BrN6O6/c1-45-28-17-12-25(31(20-28)46-2)22-38-41-34(44)35(21-23-8-13-26(36)14-9-23)32(29-6-3-4-7-30(29)40-42-37)48-33(39-35)24-10-15-27(16-11-24)47-19-5-18-43/h3-4,6-17,20,32,38,43H,5,18-19,21-22H2,1-2H3,(H,41,44)/t32-,35-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 715.60 g/mol, XLogP of 6.49, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).