5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid

C32H33N3O4 — CID 159402369

IUPAC5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(NC(c2ccc(-c3noc(-c4ccccc4)n3)cc2)C2CCCCC2)cc1
InChIInChI=1S/C32H33N3O4/c36-28(12-7-13-29(37)38)22-18-20-27(21-19-22)33-30(23-8-3-1-4-9-23)24-14-16-25(17-15-24)31-34-32(39-35-31)26-10-5-2-6-11-26/h2,5-6,10-11,14-21,23,30,33H,1,3-4,7-9,12-13H2,(H,37,38)
InChIKeyLNMULSKUHAJOQU-UHFFFAOYSA-N
MW523.63 g/mol
LogP7.57
Rot. Bonds11

About 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 159402369) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID159402369
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(NC(c2ccc(-c3noc(-c4ccccc4)n3)cc2)C2CCCCC2)cc1
InChIInChI=1S/C32H33N3O4/c36-28(12-7-13-29(37)38)22-18-20-27(21-19-22)33-30(23-8-3-1-4-9-23)24-14-16-25(17-15-24)31-34-32(39-35-31)26-10-5-2-6-11-26/h2,5-6,10-11,14-21,23,30,33H,1,3-4,7-9,12-13H2,(H,37,38)
InChIKeyLNMULSKUHAJOQU-UHFFFAOYSA-N
XLogP7.57
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid (CID 159402369) is 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(NC(c2ccc(-c3noc(-c4ccccc4)n3)cc2)C2CCCCC2)cc1.
What is the InChIKey of 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is LNMULSKUHAJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-28(12-7-13-29(37)38)22-18-20-27(21-19-22)33-30(23-8-3-1-4-9-23)24-14-16-25(17-15-24)31-34-32(39-35-31)26-10-5-2-6-11-26/h2,5-6,10-11,14-21,23,30,33H,1,3-4,7-9,12-13H2,(H,37,38).
What are the key properties of 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 523.63 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159402369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).