2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C29H31N5O5 — CID 59643450

IUPAC2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C4CC4)n3)cc2)c2noc(C3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H31N5O5/c1-29(2,27(35)36)37-23-13-5-18(6-14-23)15-16-34(28-31-26(39-33-28)22-11-12-22)17-19-3-7-20(8-4-19)24-30-25(38-32-24)21-9-10-21/h3-8,13-14,21-22H,9-12,15-17H2,1-2H3,(H,35,36)
InChIKeyUJMQEGDIAFVPKU-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.37
Rot. Bonds12

About 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643450) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643450
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C4CC4)n3)cc2)c2noc(C3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H31N5O5/c1-29(2,27(35)36)37-23-13-5-18(6-14-23)15-16-34(28-31-26(39-33-28)22-11-12-22)17-19-3-7-20(8-4-19)24-30-25(38-32-24)21-9-10-21/h3-8,13-14,21-22H,9-12,15-17H2,1-2H3,(H,35,36)
InChIKeyUJMQEGDIAFVPKU-UHFFFAOYSA-N
XLogP5.37
TPSA127.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552019
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 50925902
2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
CID 59643368
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 150642021
2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane
CID 159015445
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643450) is 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(Cc2ccc(-c3noc(C4CC4)n3)cc2)c2noc(C3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UJMQEGDIAFVPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-29(2,27(35)36)37-23-13-5-18(6-14-23)15-16-34(28-31-26(39-33-28)22-11-12-22)17-19-3-7-20(8-4-19)24-30-25(38-32-24)21-9-10-21/h3-8,13-14,21-22H,9-12,15-17H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 529.60 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).