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

C35H33Cl2N9O4 — CID 23835630

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835630) has the molecular formula C35H33Cl2N9O4 and a molecular weight of 714.61 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835630
• Molecular Formula: C35H33Cl2N9O4
• Molecular Weight: 714.61 g/mol
• Exact Mass: 713.20
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C35H33Cl2N9O4/c36-28-13-10-27(31(37)18-28)22-40-44-34(48)35(19-24-6-1-2-7-25(24)20-41-45-38)32(30-9-4-3-8-26(30)21-42-46-39)50-33(43-35)23-11-14-29(15-12-23)49-17-5-16-47/h1-4,6-15,18,32,40,47H,5,16-17,19-22H2,(H,44,48)/t32-,35-/m0/s1
• InChIKey: ROWQFKOWLCLUSN-SHUZPENHSA-N
• XLogP: 7.70
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.61
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23835630) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)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-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is ROWQFKOWLCLUSN-SHUZPENHSA-N. The full InChI is InChI=1S/C35H33Cl2N9O4/c36-28-13-10-27(31(37)18-28)22-40-44-34(48)35(19-24-6-1-2-7-25(24)20-41-45-38)32(30-9-4-3-8-26(30)21-42-46-39)50-33(43-35)23-11-14-29(15-12-23)49-17-5-16-47/h1-4,6-15,18,32,40,47H,5,16-17,19-22H2,(H,44,48)/t32-,35-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 714.61 g/mol, XLogP of 7.70, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-N'-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).