Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate

C₃₁H₄₁N₃O₅ — CID 158843509

About Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate

Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate (PubChem CID 158843509) has the molecular formula C₃₁H₄₁N₃O₅ and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

• Compound Name: Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
• PubChem CID: 158843509
• Molecular Formula: C₃₁H₄₁N₃O₅
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
• SMILES: CCCC[C@@H](COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)CCCC(=O)OCC)cc1
• InChI: InChI=1S/C31H41N3O5/c1-6-8-10-26(32-25-19-15-22(16-20-25)27(35)11-9-12-28(36)37-7-2)21-38-30-34-33-29(39-30)23-13-17-24(18-14-23)31(3,4)5/h13-20,26,32H,6-12,21H2,1-5H3/t26-/m0/s1
• InChIKey: WDXAIUQWYJMGJQ-SANMLTNESA-N
• XLogP: 7.00
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate?

The IUPAC name of Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate (CID 158843509) is ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate.

What is the SMILES notation for Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate?

The canonical SMILES for Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate is CCCC[C@@H](COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)CCCC(=O)OCC)cc1.

What is the InChIKey of Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate?

The InChIKey is WDXAIUQWYJMGJQ-SANMLTNESA-N. The full InChI is InChI=1S/C31H41N3O5/c1-6-8-10-26(32-25-19-15-22(16-20-25)27(35)11-9-12-28(36)37-7-2)21-38-30-34-33-29(39-30)23-13-17-24(18-14-23)31(3,4)5/h13-20,26,32H,6-12,21H2,1-5H3/t26-/m0/s1.

What are the key properties of Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate?

Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate has a molecular weight of 535.69 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 158843509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158843509 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.