2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C35H30N4O4 — CID 123759498

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5C#N)cc4)n3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H30N4O4/c1-35(2,3)28-18-16-25(17-19-28)32(40)37-30(34(41)42)20-22-8-10-24(11-9-22)31-38-33(43-39-31)26-14-12-23(13-15-26)29-7-5-4-6-27(29)21-36/h4-19,30H,20H2,1-3H3,(H,37,40)(H,41,42)
InChIKeySOXGPWLXCVEWIG-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.67
Rot. Bonds8

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 123759498) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID123759498
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5C#N)cc4)n3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H30N4O4/c1-35(2,3)28-18-16-25(17-19-28)32(40)37-30(34(41)42)20-22-8-10-24(11-9-22)31-38-33(43-39-31)26-14-12-23(13-15-26)29-7-5-4-6-27(29)21-36/h4-19,30H,20H2,1-3H3,(H,37,40)(H,41,42)
InChIKeySOXGPWLXCVEWIG-UHFFFAOYSA-N
XLogP6.67
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 71604065
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 78129548
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123385908
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 78129565
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 71604192
2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid
CID 123814718
2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155130872
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
CID 155084773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 123759498) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5C#N)cc4)n3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is SOXGPWLXCVEWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-35(2,3)28-18-16-25(17-19-28)32(40)37-30(34(41)42)20-22-8-10-24(11-9-22)31-38-33(43-39-31)26-14-12-23(13-15-26)29-7-5-4-6-27(29)21-36/h4-19,30H,20H2,1-3H3,(H,37,40)(H,41,42).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 570.65 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 123759498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).