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

C39H45N3O6S — CID 23778026

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778026) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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-[2-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23778026
• Molecular Formula: C39H45N3O6S
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.30
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H45N3O6S/c1-38(2,3)23-25-40-42-37(44)39(24-28-49(45,46)34-13-8-5-9-14-34)35(31-17-15-30(16-18-31)29-11-6-4-7-12-29)48-36(41-39)32-19-21-33(22-20-32)47-27-10-26-43/h4-9,11-22,35,40,43H,10,23-28H2,1-3H3,(H,42,44)/t35-,39-/m0/s1
• InChIKey: MYZRGKZJKXNGRM-HMIRPBQQSA-N
• XLogP: 6.29
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	6.29
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-(benzenesulfonyl)ethyl]-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-[2-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23778026) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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-[2-(benzenesulfonyl)ethyl]-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-[2-(benzenesulfonyl)ethyl]-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(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is MYZRGKZJKXNGRM-HMIRPBQQSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-38(2,3)23-25-40-42-37(44)39(24-28-49(45,46)34-13-8-5-9-14-34)35(31-17-15-30(16-18-31)29-11-6-4-7-12-29)48-36(41-39)32-19-21-33(22-20-32)47-27-10-26-43/h4-9,11-22,35,40,43H,10,23-28H2,1-3H3,(H,42,44)/t35-,39-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 683.87 g/mol, XLogP of 6.29, 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-(benzenesulfonyl)ethyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).