1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

C33H35N3O5 — CID 138744034

IUPAC1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2noc(=O)[nH]2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H35N3O5/c1-2-3-12-29(37)36(33(31(38)39)19-8-5-9-20-33)22-23-13-15-25(16-14-23)28-21-26(24-10-6-4-7-11-24)17-18-27(28)30-34-32(40)41-35-30/h4,6-7,10-11,13-18,21H,2-3,5,8-9,12,19-20,22H2,1H3,(H,38,39)(H,34,35,40)
InChIKeyYWYIXNYOYVKISJ-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.67
Rot. Bonds10

About 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 138744034) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID138744034
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2noc(=O)[nH]2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H35N3O5/c1-2-3-12-29(37)36(33(31(38)39)19-8-5-9-20-33)22-23-13-15-25(16-14-23)28-21-26(24-10-6-4-7-11-24)17-18-27(28)30-34-32(40)41-35-30/h4,6-7,10-11,13-18,21H,2-3,5,8-9,12,19-20,22H2,1H3,(H,38,39)(H,34,35,40)
InChIKeyYWYIXNYOYVKISJ-UHFFFAOYSA-N
XLogP6.67
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 138744034) is 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2noc(=O)[nH]2)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YWYIXNYOYVKISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-2-3-12-29(37)36(33(31(38)39)19-8-5-9-20-33)22-23-13-15-25(16-14-23)28-21-26(24-10-6-4-7-11-24)17-18-27(28)30-34-32(40)41-35-30/h4,6-7,10-11,13-18,21H,2-3,5,8-9,12,19-20,22H2,1H3,(H,38,39)(H,34,35,40).
What are the key properties of 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 553.66 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-5-phenylphenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138744034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).