3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

C28H36N4O5 — CID 146224462

IUPAC3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)C(COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H36N4O5/c1-6-18(2)23(30-22-13-9-19(10-14-22)25(35)29-16-15-24(33)34)17-36-27-32-31-26(37-27)20-7-11-21(12-8-20)28(3,4)5/h7-14,18,23,30H,6,15-17H2,1-5H3,(H,29,35)(H,33,34)
InChIKeyKQTCCOBKPGMCHB-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.14
Rot. Bonds12

About 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224462) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224462
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)C(COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H36N4O5/c1-6-18(2)23(30-22-13-9-19(10-14-22)25(35)29-16-15-24(33)34)17-36-27-32-31-26(37-27)20-7-11-21(12-8-20)28(3,4)5/h7-14,18,23,30H,6,15-17H2,1-5H3,(H,29,35)(H,33,34)
InChIKeyKQTCCOBKPGMCHB-UHFFFAOYSA-N
XLogP5.14
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(2R)-1-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224686
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151651392
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
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
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224596
3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224169
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is CCC(C)C(COc1nnc(-c2ccc(C(C)(C)C)cc2)o1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is KQTCCOBKPGMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-6-18(2)23(30-22-13-9-19(10-14-22)25(35)29-16-15-24(33)34)17-36-27-32-31-26(37-27)20-7-11-21(12-8-20)28(3,4)5/h7-14,18,23,30H,6,15-17H2,1-5H3,(H,29,35)(H,33,34).
What are the key properties of 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).