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

C42H42N6O6 — CID 23777327

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777327) has the molecular formula C42H42N6O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777327
• Molecular Formula: C42H42N6O6
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.32
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc(OC)c1
• InChI: InChI=1S/C42H42N6O6/c1-51-37-23-29(24-38(25-37)52-2)27-44-47-41(50)42(26-34-11-6-7-12-35(34)28-45-48-43)39(32-15-13-31(14-16-32)30-9-4-3-5-10-30)54-40(46-42)33-17-19-36(20-18-33)53-22-8-21-49/h3-7,9-20,23-25,39,44,49H,8,21-22,26-28H2,1-2H3,(H,47,50)/t39-,42-/m0/s1
• InChIKey: YHDYOXAKNLJQOC-PYLAIEKPSA-N
• XLogP: 7.26
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	7.26
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)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23777327) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc(OC)c1.

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

The InChIKey is YHDYOXAKNLJQOC-PYLAIEKPSA-N. The full InChI is InChI=1S/C42H42N6O6/c1-51-37-23-29(24-38(25-37)52-2)27-44-47-41(50)42(26-34-11-6-7-12-35(34)28-45-48-43)39(32-15-13-31(14-16-32)30-9-4-3-5-10-30)54-40(46-42)33-17-19-36(20-18-33)53-22-8-21-49/h3-7,9-20,23-25,39,44,49H,8,21-22,26-28H2,1-2H3,(H,47,50)/t39-,42-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 726.83 g/mol, XLogP of 7.26, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).