2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid

C29H36ClN3O4 — CID 67188443

IUPAC2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1noc(-c2ccc(C(CC)N(CCc3cccc(Cl)c3)C(=O)C(=O)O)cc2)n1
InChIInChI=1S/C29H36ClN3O4/c1-3-5-6-7-8-9-13-26-31-27(37-32-26)23-16-14-22(15-17-23)25(4-2)33(28(34)29(35)36)19-18-21-11-10-12-24(30)20-21/h10-12,14-17,20,25H,3-9,13,18-19H2,1-2H3,(H,35,36)
InChIKeyNXPNJDODXSJRPG-UHFFFAOYSA-N
MW526.08 g/mol
LogP6.90
Rot. Bonds14

About 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid

2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67188443) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67188443
Molecular FormulaC29H36ClN3O4
Molecular Weight526.08 g/mol
Exact Mass525.24
IUPAC Name2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCc1noc(-c2ccc(C(CC)N(CCc3cccc(Cl)c3)C(=O)C(=O)O)cc2)n1
InChIInChI=1S/C29H36ClN3O4/c1-3-5-6-7-8-9-13-26-31-27(37-32-26)23-16-14-22(15-17-23)25(4-2)33(28(34)29(35)36)19-18-21-11-10-12-24(30)20-21/h10-12,14-17,20,25H,3-9,13,18-19H2,1-2H3,(H,35,36)
InChIKeyNXPNJDODXSJRPG-UHFFFAOYSA-N
XLogP6.90
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67188443) is 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCCCc1noc(-c2ccc(C(CC)N(CCc3cccc(Cl)c3)C(=O)C(=O)O)cc2)n1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is NXPNJDODXSJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-3-5-6-7-8-9-13-26-31-27(37-32-26)23-16-14-22(15-17-23)25(4-2)33(28(34)29(35)36)19-18-21-11-10-12-24(30)20-21/h10-12,14-17,20,25H,3-9,13,18-19H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 526.08 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl-[1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67188443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).