N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid

C35H39N3O9 — CID 161201416

About N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid

N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid (PubChem CID 161201416) has the molecular formula C35H39N3O9 and a molecular weight of 645.71 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid
• PubChem CID: 161201416
• Molecular Formula: C35H39N3O9
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.27
• IUPAC Name: N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid
• SMILES: CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C=O.CCc1cc(C(=O)O)ccc1C=O
• InChI: InChI=1S/C25H29N3O6.C10H10O3/c1-4-16-9-18(6-7-19(16)12-29)25-27-24(28-34-25)20-8-15(3)23(17(5-2)10-20)33-14-21(31)11-26-22(32)13-30;1-2-7-5-8(10(12)13)3-4-9(7)6-11/h6-10,12,21,30-31H,4-5,11,13-14H2,1-3H3,(H,26,32);3-6H,2H2,1H3,(H,12,13)/t21-;/m0./s1
• InChIKey: UVAINTSUTOUMPS-BOXHHOBZSA-N
• XLogP: 4.26
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid?

The IUPAC name of N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid (CID 161201416) is N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid.

What is the SMILES notation for N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid?

The canonical SMILES for N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid is CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C=O.CCc1cc(C(=O)O)ccc1C=O.

What is the InChIKey of N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid?

The InChIKey is UVAINTSUTOUMPS-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H29N3O6.C10H10O3/c1-4-16-9-18(6-7-19(16)12-29)25-27-24(28-34-25)20-8-15(3)23(17(5-2)10-20)33-14-21(31)11-26-22(32)13-30;1-2-7-5-8(10(12)13)3-4-9(7)6-11/h6-10,12,21,30-31H,4-5,11,13-14H2,1-3H3,(H,26,32);3-6H,2H2,1H3,(H,12,13)/t21-;/m0./s1.

What are the key properties of N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid?

N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid has a molecular weight of 645.71 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4-formylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide;3-ethyl-4-formylbenzoic acid is sourced from PubChem (CID 161201416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).