3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid

C29H40N2O4 — CID 67664774

IUPAC3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(C(=O)NCCCCC2CCCCC2)c1C1CCCC1c1ncco1
InChIInChI=1S/C29H40N2O4/c1-20-22(14-16-26(32)33)13-15-25(27(20)23-11-7-12-24(23)29-31-18-19-35-29)28(34)30-17-6-5-10-21-8-3-2-4-9-21/h13,15,18-19,21,23-24H,2-12,14,16-17H2,1H3,(H,30,34)(H,32,33)
InChIKeyTUCQDFXHAYCLKL-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.53
Rot. Bonds11

About 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid

3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid (PubChem CID 67664774) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid
PubChem CID67664774
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(C(=O)NCCCCC2CCCCC2)c1C1CCCC1c1ncco1
InChIInChI=1S/C29H40N2O4/c1-20-22(14-16-26(32)33)13-15-25(27(20)23-11-7-12-24(23)29-31-18-19-35-29)28(34)30-17-6-5-10-21-8-3-2-4-9-21/h13,15,18-19,21,23-24H,2-12,14,16-17H2,1H3,(H,30,34)(H,32,33)
InChIKeyTUCQDFXHAYCLKL-UHFFFAOYSA-N
XLogP6.53
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
CID 139618312
3-[2-[(Z)-[3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-ylidene]methyl]phenyl]propanoic acid
CID 15031369
3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
CID 18944172
3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid
CID 66822726
4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
CID 70896382
N-(4-cyclohexylbutyl)-1,3-thiazole-2-carboxamide
CID 142955503
N-(3-cyclohexylpropyl)-2,5-dimethylfuran-3-carboxamide
CID 78866046
N-(3-cyclopentylpropyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55828845
5-(3-cyclohexylpropylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685018
N-(4-cyclopentylbutyl)-2-pyridin-3-ylacetamide
CID 71993774
3-chloro-N-(3-cyclopentylpropyl)pyridine-4-carboxamide
CID 103714800

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid (CID 67664774) is 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(C(=O)NCCCCC2CCCCC2)c1C1CCCC1c1ncco1.
What is the InChIKey of 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid?
The InChIKey is TUCQDFXHAYCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-20-22(14-16-26(32)33)13-15-25(27(20)23-11-7-12-24(23)29-31-18-19-35-29)28(34)30-17-6-5-10-21-8-3-2-4-9-21/h13,15,18-19,21,23-24H,2-12,14,16-17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid?
3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid has a molecular weight of 480.65 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid is sourced from PubChem (CID 67664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).