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

IUPACethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCCC[C@@H](COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)CCCC(=O)OCC)cc1
InChIInChI=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
InChIKeyWDXAIUQWYJMGJQ-SANMLTNESA-N
MW535.69 g/mol
LogP7.00
Rot. Bonds15

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 Nameethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
PubChem CID158843509
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Nameethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCCC[C@@H](COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)CCCC(=O)OCC)cc1
InChIInChI=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
InChIKeyWDXAIUQWYJMGJQ-SANMLTNESA-N
XLogP7.00
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate
CID 149225443
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285
3-[[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224462
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate
CID 172744524
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
CID 146224133

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).