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

C42H42N6O6 — CID 23806241

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

(4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806241) has the molecular formula C42H42N6O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806241
• Molecular Formula: C42H42N6O6
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.32
• IUPAC Name: (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C42H42N6O6/c43-48-46-37-15-8-7-14-35(37)27-42(30-54-40(45-42)34-17-19-36(20-18-34)51-25-9-24-49)41(50)47-44-23-22-31-16-21-38(52-28-32-10-3-1-4-11-32)39(26-31)53-29-33-12-5-2-6-13-33/h1-8,10-21,26,44,49H,9,22-25,27-30H2,(H,47,50)/t42-/m0/s1
• InChIKey: GSTNXMDFAPWENB-WBCKFURZSA-N
• XLogP: 7.17
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	7.17
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)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806241) is (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is GSTNXMDFAPWENB-WBCKFURZSA-N. The full InChI is InChI=1S/C42H42N6O6/c43-48-46-37-15-8-7-14-35(37)27-42(30-54-40(45-42)34-17-19-36(20-18-34)51-25-9-24-49)41(50)47-44-23-22-31-16-21-38(52-28-32-10-3-1-4-11-32)39(26-31)53-29-33-12-5-2-6-13-33/h1-8,10-21,26,44,49H,9,22-25,27-30H2,(H,47,50)/t42-/m0/s1.

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

(4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 726.83 g/mol, XLogP of 7.17, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).