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

C36H37N9O6 — CID 23748835

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748835) has the molecular formula C36H37N9O6 and a molecular weight of 691.75 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748835
• Molecular Formula: C36H37N9O6
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.29
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc(CNNC(=O)[C@@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1OC
• InChI: InChI=1S/C36H37N9O6/c1-48-31-14-7-11-27(32(31)49-2)23-39-43-35(47)36(21-25-9-4-6-13-30(25)42-45-38)33(29-12-5-3-10-26(29)22-40-44-37)51-34(41-36)24-15-17-28(18-16-24)50-20-8-19-46/h3-7,9-18,33,39,46H,8,19-23H2,1-2H3,(H,43,47)/t33-,36-/m0/s1
• InChIKey: AKTBMSRLHIJMSC-JUKUECOXSA-N
• XLogP: 6.54
• TPSA: 208.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	6.54
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-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23748835) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cccc(CNNC(=O)[C@@]2(Cc3ccccc3N=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2CN=[N+]=[N-])c1OC.

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

The InChIKey is AKTBMSRLHIJMSC-JUKUECOXSA-N. The full InChI is InChI=1S/C36H37N9O6/c1-48-31-14-7-11-27(32(31)49-2)23-39-43-35(47)36(21-25-9-4-6-13-30(25)42-45-38)33(29-12-5-3-10-26(29)22-40-44-37)51-34(41-36)24-15-17-28(18-16-24)50-20-8-19-46/h3-7,9-18,33,39,46H,8,19-23H2,1-2H3,(H,43,47)/t33-,36-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 691.75 g/mol, XLogP of 6.54, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).