N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C30H42N4O5 — CID 66932123

About N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 66932123) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 66932123
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2noc(-c3cc(CNCC(C)C)cc(C(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
• InChI: InChI=1S/C30H42N4O5/c1-7-22-11-24(8-20(6)28(22)38-17-26(36)15-32-27(37)16-35)29-33-30(39-34-29)25-10-21(14-31-13-18(2)3)9-23(12-25)19(4)5/h8-12,18-19,26,31,35-36H,7,13-17H2,1-6H3,(H,32,37)/t26-/m0/s1
• InChIKey: VQWKAXPTSPDJBE-SANMLTNESA-N
• XLogP: 3.99
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 66932123) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cc(CNCC(C)C)cc(C(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.

What is the InChIKey of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The InChIKey is VQWKAXPTSPDJBE-SANMLTNESA-N. The full InChI is InChI=1S/C30H42N4O5/c1-7-22-11-24(8-20(6)28(22)38-17-26(36)15-32-27(37)16-35)29-33-30(39-34-29)25-10-21(14-31-13-18(2)3)9-23(12-25)19(4)5/h8-12,18-19,26,31,35-36H,7,13-17H2,1-6H3,(H,32,37)/t26-/m0/s1.

What are the key properties of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 538.69 g/mol, XLogP of 3.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[(2-methylpropylamino)methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 66932123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).