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

C38H43N3O4 — CID 23947251

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

(4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947251) has the molecular formula C38H43N3O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947251
• Molecular Formula: C38H43N3O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.33
• IUPAC Name: (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)(C)CCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H43N3O4/c1-37(2,3)23-24-39-41-36(43)38(27-28-11-6-4-7-12-28)34(31-17-15-30(16-18-31)29-13-8-5-9-14-29)45-35(40-38)32-19-21-33(22-20-32)44-26-10-25-42/h4-9,11-22,34,39,42H,10,23-27H2,1-3H3,(H,41,43)/t34-,38-/m0/s1
• InChIKey: MPDDQZMFIXQGJC-UVNLRBHVSA-N
• XLogP: 6.67
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	6.67
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'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23947251) is (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-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'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)(C)CCNNC(=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'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is MPDDQZMFIXQGJC-UVNLRBHVSA-N. The full InChI is InChI=1S/C38H43N3O4/c1-37(2,3)23-24-39-41-36(43)38(27-28-11-6-4-7-12-28)34(31-17-15-30(16-18-31)29-13-8-5-9-14-29)45-35(40-38)32-19-21-33(22-20-32)44-26-10-25-42/h4-9,11-22,34,39,42H,10,23-27H2,1-3H3,(H,41,43)/t34-,38-/m0/s1.

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

(4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 605.78 g/mol, XLogP of 6.67, 13 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'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).