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

C40H38BrN3O4 — CID 23891851

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891851) has the molecular formula C40H38BrN3O4 and a molecular weight of 704.67 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891851
• Molecular Formula: C40H38BrN3O4
• Molecular Weight: 704.67 g/mol
• Exact Mass: 703.20
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: Cc1cccc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C40H38BrN3O4/c1-28-9-7-10-29(25-28)27-42-44-39(46)40(26-34-13-5-6-14-36(34)41)37(32-17-15-31(16-18-32)30-11-3-2-4-12-30)48-38(43-40)33-19-21-35(22-20-33)47-24-8-23-45/h2-7,9-22,25,37,42,45H,8,23-24,26-27H2,1H3,(H,44,46)/t37-,40-/m0/s1
• InChIKey: YTCDLPYBJURMJP-DFUITMLUSA-N
• XLogP: 7.51
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.67
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23891851) is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is Cc1cccc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)c1.

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

The InChIKey is YTCDLPYBJURMJP-DFUITMLUSA-N. The full InChI is InChI=1S/C40H38BrN3O4/c1-28-9-7-10-29(25-28)27-42-44-39(46)40(26-34-13-5-6-14-36(34)41)37(32-17-15-31(16-18-32)30-11-3-2-4-12-30)48-38(43-40)33-19-21-35(22-20-33)47-24-8-23-45/h2-7,9-22,25,37,42,45H,8,23-24,26-27H2,1H3,(H,44,46)/t37-,40-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 704.67 g/mol, XLogP of 7.51, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).