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

C34H31F2N9O4 — CID 23919755

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919755) has the molecular formula C34H31F2N9O4 and a molecular weight of 667.68 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)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'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919755
• Molecular Formula: C34H31F2N9O4
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.25
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NNCc1ccc(F)cc1F
• InChI: InChI=1S/C34H31F2N9O4/c35-26-13-10-25(29(36)18-26)21-39-43-33(47)34(19-23-6-2-4-9-30(23)42-45-38)31(28-8-3-1-7-24(28)20-40-44-37)49-32(41-34)22-11-14-27(15-12-22)48-17-5-16-46/h1-4,6-15,18,31,39,46H,5,16-17,19-21H2,(H,43,47)/t31-,34-/m0/s1
• InChIKey: ZVHXNXDGZVBIFD-VBTAUBHQSA-N
• XLogP: 6.80
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	6.80
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-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)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'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919755) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)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'-[(2,4-difluorophenyl)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'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NNCc1ccc(F)cc1F.

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

The InChIKey is ZVHXNXDGZVBIFD-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H31F2N9O4/c35-26-13-10-25(29(36)18-26)21-39-43-33(47)34(19-23-6-2-4-9-30(23)42-45-38)31(28-8-3-1-7-24(28)20-40-44-37)49-32(41-34)22-11-14-27(15-12-22)48-17-5-16-46/h1-4,6-15,18,31,39,46H,5,16-17,19-21H2,(H,43,47)/t31-,34-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 667.68 g/mol, XLogP of 6.80, 15 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-azidophenyl)methyl]-N'-[(2,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).