(4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide

C30H42N4O5 — CID 140560922

About (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide

(4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide (PubChem CID 140560922) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide.

Molecular Properties

• Compound Name: (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide
• PubChem CID: 140560922
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide
• SMILES: CCCCNCc1cc(CCC)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CC(O)C(N)=O)c(CC)c3)no2)c1
• InChI: InChI=1S/C30H42N4O5/c1-5-8-10-32-17-21-12-20(9-6-2)13-24(14-21)30-33-29(34-39-30)23-11-19(4)27(22(7-3)15-23)38-18-25(35)16-26(36)28(31)37/h11-15,25-26,32,35-36H,5-10,16-18H2,1-4H3,(H2,31,37)/t25-,26?/m0/s1
• InChIKey: WUEGBQJOBNUDOL-PMCHYTPCSA-N
• XLogP: 4.09
• TPSA: 143.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide?

The IUPAC name of (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide (CID 140560922) is (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide.

What is the SMILES notation for (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide?

The canonical SMILES for (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide is CCCCNCc1cc(CCC)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CC(O)C(N)=O)c(CC)c3)no2)c1.

What is the InChIKey of (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide?

The InChIKey is WUEGBQJOBNUDOL-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-5-8-10-32-17-21-12-20(9-6-2)13-24(14-21)30-33-29(34-39-30)23-11-19(4)27(22(7-3)15-23)38-18-25(35)16-26(36)28(31)37/h11-15,25-26,32,35-36H,5-10,16-18H2,1-4H3,(H2,31,37)/t25-,26?/m0/s1.

What are the key properties of (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide?

(4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide has a molecular weight of 538.69 g/mol, XLogP of 4.09, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[5-[3-(butylaminomethyl)-5-propylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2,4-dihydroxypentanamide is sourced from PubChem (CID 140560922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).