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

C36H35N3O6 — CID 78129565

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(-c3nc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c(OC)c1
InChIInChI=1S/C36H35N3O6/c1-36(2,3)27-16-14-25(15-17-27)33(40)37-30(35(41)42)20-22-6-8-24(9-7-22)32-38-34(45-39-32)26-12-10-23(11-13-26)29-19-18-28(43-4)21-31(29)44-5/h6-19,21,30H,20H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyDSBYLICROICQEZ-UHFFFAOYSA-N
MW605.69 g/mol
LogP6.81
Rot. Bonds10

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

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 78129565) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID78129565
Molecular FormulaC36H35N3O6
Molecular Weight605.69 g/mol
Exact Mass605.25
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(-c3nc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c(OC)c1
InChIInChI=1S/C36H35N3O6/c1-36(2,3)27-16-14-25(15-17-27)33(40)37-30(35(41)42)20-22-6-8-24(9-7-22)32-38-34(45-39-32)26-12-10-23(11-13-26)29-19-18-28(43-4)21-31(29)44-5/h6-19,21,30H,20H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyDSBYLICROICQEZ-UHFFFAOYSA-N
XLogP6.81
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123385908
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498
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-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid
CID 123814718
(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
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 58032491
N-(4-methoxyphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829238
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid
CID 90206223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 78129565) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)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-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is COc1ccc(-c2ccc(-c3nc(-c4ccc(CC(NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c(OC)c1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is DSBYLICROICQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-36(2,3)27-16-14-25(15-17-27)33(40)37-30(35(41)42)20-22-6-8-24(9-7-22)32-38-34(45-39-32)26-12-10-23(11-13-26)29-19-18-28(43-4)21-31(29)44-5/h6-19,21,30H,20H2,1-5H3,(H,37,40)(H,41,42).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 605.69 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 78129565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).