2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid

C35H41N3O4 — CID 67186319

IUPAC2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(-c4ccccc4)c3)C(=O)C(=O)O)c2)n1
InChIInChI=1S/C35H41N3O4/c1-2-3-4-5-6-7-8-9-13-22-32-36-33(42-37-32)31-21-15-17-28(24-31)26-38(34(39)35(40)41)25-27-16-14-20-30(23-27)29-18-11-10-12-19-29/h10-12,14-21,23-24H,2-9,13,22,25-26H2,1H3,(H,40,41)
InChIKeyGTESLIHEKNMAKX-UHFFFAOYSA-N
MW567.73 g/mol
LogP8.09
Rot. Bonds16

About 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid

2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid (PubChem CID 67186319) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
PubChem CID67186319
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Name2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(-c4ccccc4)c3)C(=O)C(=O)O)c2)n1
InChIInChI=1S/C35H41N3O4/c1-2-3-4-5-6-7-8-9-13-22-32-36-33(42-37-32)31-21-15-17-28(24-31)26-38(34(39)35(40)41)25-27-16-14-20-30(23-27)29-18-11-10-12-19-29/h10-12,14-21,23-24H,2-9,13,22,25-26H2,1H3,(H,40,41)
InChIKeyGTESLIHEKNMAKX-UHFFFAOYSA-N
XLogP8.09
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 58.09
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-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid (CID 67186319) is 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid is CCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(-c4ccccc4)c3)C(=O)C(=O)O)c2)n1.
What is the InChIKey of 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid?
The InChIKey is GTESLIHEKNMAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-2-3-4-5-6-7-8-9-13-22-32-36-33(42-37-32)31-21-15-17-28(24-31)26-38(34(39)35(40)41)25-27-16-14-20-30(23-27)29-18-11-10-12-19-29/h10-12,14-21,23-24H,2-9,13,22,25-26H2,1H3,(H,40,41).
What are the key properties of 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid?
2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 567.73 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 67186319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).