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

C36H38BrN3O7 — CID 23975309

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975309) has the molecular formula C36H38BrN3O7 and a molecular weight of 704.62 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975309
• Molecular Formula: C36H38BrN3O7
• Molecular Weight: 704.62 g/mol
• Exact Mass: 703.19
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2cccc(OC)c2)cc(OC)c1
• InChI: InChI=1S/C36H38BrN3O7/c1-43-29-10-6-9-26(20-29)33-36(22-27-8-4-5-11-32(27)37,35(42)40-38-23-24-18-30(44-2)21-31(19-24)45-3)39-34(47-33)25-12-14-28(15-13-25)46-17-7-16-41/h4-6,8-15,18-21,33,38,41H,7,16-17,22-23H2,1-3H3,(H,40,42)/t33-,36-/m0/s1
• InChIKey: BQOIJILQCHIBIK-JUKUECOXSA-N
• XLogP: 5.56
• TPSA: 119.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23975309) is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2cccc(OC)c2)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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is BQOIJILQCHIBIK-JUKUECOXSA-N. The full InChI is InChI=1S/C36H38BrN3O7/c1-43-29-10-6-9-26(20-29)33-36(22-27-8-4-5-11-32(27)37,35(42)40-38-23-24-18-30(44-2)21-31(19-24)45-3)39-34(47-33)25-12-14-28(15-13-25)46-17-7-16-41/h4-6,8-15,18-21,33,38,41H,7,16-17,22-23H2,1-3H3,(H,40,42)/t33-,36-/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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 704.62 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).