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

C36H39N3O4 — CID 23975980

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

(4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975980) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975980
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CCCCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H39N3O4/c1-2-3-23-37-39-35(41)36(26-27-11-6-4-7-12-27)33(30-17-15-29(16-18-30)28-13-8-5-9-14-28)43-34(38-36)31-19-21-32(22-20-31)42-25-10-24-40/h4-9,11-22,33,37,40H,2-3,10,23-26H2,1H3,(H,39,41)/t33-,36-/m0/s1
• InChIKey: MVIHOSLXTPUZTN-JUKUECOXSA-N
• XLogP: 6.04
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.04
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-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23975980) is (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is CCCCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is MVIHOSLXTPUZTN-JUKUECOXSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-2-3-23-37-39-35(41)36(26-27-11-6-4-7-12-27)33(30-17-15-29(16-18-30)28-13-8-5-9-14-28)43-34(38-36)31-19-21-32(22-20-31)42-25-10-24-40/h4-9,11-22,33,37,40H,2-3,10,23-26H2,1H3,(H,39,41)/t33-,36-/m0/s1.

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

(4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 577.73 g/mol, XLogP of 6.04, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).