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

C41H40BrN3O6 — CID 23863474

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863474) has the molecular formula C41H40BrN3O6 and a molecular weight of 750.69 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863474
• Molecular Formula: C41H40BrN3O6
• Molecular Weight: 750.69 g/mol
• Exact Mass: 749.21
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc(OC)c1
• InChI: InChI=1S/C41H40BrN3O6/c1-48-35-23-28(24-36(25-35)49-2)27-43-45-40(47)41(26-33-11-6-7-12-37(33)42)38(31-15-13-30(14-16-31)29-9-4-3-5-10-29)51-39(44-41)32-17-19-34(20-18-32)50-22-8-21-46/h3-7,9-20,23-25,38,43,46H,8,21-22,26-27H2,1-2H3,(H,45,47)/t38-,41-/m0/s1
• InChIKey: BKUAILHIQVULBQ-HPJJWIKHSA-N
• XLogP: 7.22
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.69
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23863474) is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc(OC)c1.

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

The InChIKey is BKUAILHIQVULBQ-HPJJWIKHSA-N. The full InChI is InChI=1S/C41H40BrN3O6/c1-48-35-23-28(24-36(25-35)49-2)27-43-45-40(47)41(26-33-11-6-7-12-37(33)42)38(31-15-13-30(14-16-31)29-9-4-3-5-10-29)51-39(44-41)32-17-19-34(20-18-32)50-22-8-21-46/h3-7,9-20,23-25,38,43,46H,8,21-22,26-27H2,1-2H3,(H,45,47)/t38-,41-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 750.69 g/mol, XLogP of 7.22, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).