5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid

C28H35N3O4 — CID 158294468

IUPAC5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(C)(C)C)o2)cc1
InChIInChI=1S/C28H35N3O4/c1-18(2)17-23(29-22-15-13-20(14-16-22)24(32)7-6-8-25(33)34)19-9-11-21(12-10-19)26-30-31-27(35-26)28(3,4)5/h9-16,18,23,29H,6-8,17H2,1-5H3,(H,33,34)
InChIKeyGLSWYTPNWXWJTQ-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.67
Rot. Bonds11

About 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 158294468) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID158294468
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(C)(C)C)o2)cc1
InChIInChI=1S/C28H35N3O4/c1-18(2)17-23(29-22-15-13-20(14-16-22)24(32)7-6-8-25(33)34)19-9-11-21(12-10-19)26-30-31-27(35-26)28(3,4)5/h9-16,18,23,29H,6-8,17H2,1-5H3,(H,33,34)
InChIKeyGLSWYTPNWXWJTQ-UHFFFAOYSA-N
XLogP6.67
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
4-[1-[4-(4-tert-butylphenyl)anilino]-3-methylbutyl]benzamide
CID 141172178
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
CID 158996953
3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224390
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid (CID 158294468) is 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid is CC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2nnc(C(C)(C)C)o2)cc1.
What is the InChIKey of 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is GLSWYTPNWXWJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-18(2)17-23(29-22-15-13-20(14-16-22)24(32)7-6-8-25(33)34)19-9-11-21(12-10-19)26-30-31-27(35-26)28(3,4)5/h9-16,18,23,29H,6-8,17H2,1-5H3,(H,33,34).
What are the key properties of 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 477.61 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158294468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).