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

C32H37N9O5 — CID 23919215

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919215) has the molecular formula C32H37N9O5 and a molecular weight of 627.71 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-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'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919215
• Molecular Formula: C32H37N9O5
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.29
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)OCCCNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C32H37N9O5/c1-22(2)44-19-7-17-35-39-31(43)32(21-24-9-3-5-11-27(24)37-40-33)29(26-10-4-6-12-28(26)38-41-34)46-30(36-32)23-13-15-25(16-14-23)45-20-8-18-42/h3-6,9-16,22,29,35,42H,7-8,17-21H2,1-2H3,(H,39,43)/t29-,32-/m0/s1
• InChIKey: YCMVDTZPXDCNES-NYDCQLBNSA-N
• XLogP: 6.27
• TPSA: 198.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	6.27
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)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-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'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23919215) is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-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'-(3-propan-2-yloxypropyl)-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'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)OCCCNNC(=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'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is YCMVDTZPXDCNES-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H37N9O5/c1-22(2)44-19-7-17-35-39-31(43)32(21-24-9-3-5-11-27(24)37-40-33)29(26-10-4-6-12-28(26)38-41-34)46-30(36-32)23-13-15-25(16-14-23)45-20-8-18-42/h3-6,9-16,22,29,35,42H,7-8,17-21H2,1-2H3,(H,39,43)/t29-,32-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 627.71 g/mol, XLogP of 6.27, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).