2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid

C35H32N4O5 — CID 71112143

IUPAC2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)C(C)C)cc5)cc4)no3)cc2)cc1
InChIInChI=1S/C35H32N4O5/c1-22(2)33(42)36-30-18-16-29(17-19-30)35(43)39(21-31(40)41)20-24-6-10-27(11-7-24)32-37-34(44-38-32)28-14-12-26(13-15-28)25-8-4-23(3)5-9-25/h4-19,22H,20-21H2,1-3H3,(H,36,42)(H,40,41)
InChIKeyRIMXSLGVIJMTOD-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.70
Rot. Bonds10

About 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid

2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid (PubChem CID 71112143) has the molecular formula C35H32N4O5 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid
PubChem CID71112143
Molecular FormulaC35H32N4O5
Molecular Weight588.66 g/mol
Exact Mass588.24
IUPAC Name2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)C(C)C)cc5)cc4)no3)cc2)cc1
InChIInChI=1S/C35H32N4O5/c1-22(2)33(42)36-30-18-16-29(17-19-30)35(43)39(21-31(40)41)20-24-6-10-27(11-7-24)32-37-34(44-38-32)28-14-12-26(13-15-28)25-8-4-23(3)5-9-25/h4-19,22H,20-21H2,1-3H3,(H,36,42)(H,40,41)
InChIKeyRIMXSLGVIJMTOD-UHFFFAOYSA-N
XLogP6.70
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid
CID 71111635
2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 89284845
2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 163501437
2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 71111961
2-[[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 162162144
tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 161000187
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 161376083
2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 123450866
2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71111648
2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid
CID 126690669
2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
CID 123755113
2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285151

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid (CID 71112143) is 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid is Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)C(C)C)cc5)cc4)no3)cc2)cc1.
What is the InChIKey of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid?
The InChIKey is RIMXSLGVIJMTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5/c1-22(2)33(42)36-30-18-16-29(17-19-30)35(43)39(21-31(40)41)20-24-6-10-27(11-7-24)32-37-34(44-38-32)28-14-12-26(13-15-28)25-8-4-23(3)5-9-25/h4-19,22H,20-21H2,1-3H3,(H,36,42)(H,40,41).
What are the key properties of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid?
2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid has a molecular weight of 588.66 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-(2-methylpropanoylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 71112143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).