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

C30H33N9O4 — CID 23748134

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748134) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748134
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)CNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C30H33N9O4/c1-20(2)19-33-37-29(41)30(18-22-8-3-5-10-25(22)35-38-31)27(24-9-4-6-11-26(24)36-39-32)43-28(34-30)21-12-14-23(15-13-21)42-17-7-16-40/h3-6,8-15,20,27,33,40H,7,16-19H2,1-2H3,(H,37,41)/t27-,30-/m0/s1
• InChIKey: JNOFNUSIOIOWRC-FIBWVYCGSA-N
• XLogP: 6.11
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.11
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-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23748134) is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)CNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is JNOFNUSIOIOWRC-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-20(2)19-33-37-29(41)30(18-22-8-3-5-10-25(22)35-38-31)27(24-9-4-6-11-26(24)36-39-32)43-28(34-30)21-12-14-23(15-13-21)42-17-7-16-40/h3-6,8-15,20,27,33,40H,7,16-19H2,1-2H3,(H,37,41)/t27-,30-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 583.65 g/mol, XLogP of 6.11, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).