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

C28H39N3O4 — CID 19104215

IUPAC3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIInChI=1S/C28H39N3O4/c32-26(33)16-15-22-12-4-5-13-23(22)19-31-18-8-14-25(31)28-30-24(20-35-28)27(34)29-17-7-6-11-21-9-2-1-3-10-21/h4-5,12-13,20-21,25H,1-3,6-11,14-19H2,(H,29,34)(H,32,33)
InChIKeyNDMASZNNTXBTGH-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.51
Rot. Bonds12

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

3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 19104215) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID19104215
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIInChI=1S/C28H39N3O4/c32-26(33)16-15-22-12-4-5-13-23(22)19-31-18-8-14-25(31)28-30-24(20-35-28)27(34)29-17-7-6-11-21-9-2-1-3-10-21/h4-5,12-13,20-21,25H,1-3,6-11,14-19H2,(H,29,34)(H,32,33)
InChIKeyNDMASZNNTXBTGH-UHFFFAOYSA-N
XLogP5.51
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid (CID 19104215) is 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1.
What is the InChIKey of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is NDMASZNNTXBTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c32-26(33)16-15-22-12-4-5-13-23(22)19-31-18-8-14-25(31)28-30-24(20-35-28)27(34)29-17-7-6-11-21-9-2-1-3-10-21/h4-5,12-13,20-21,25H,1-3,6-11,14-19H2,(H,29,34)(H,32,33).
What are the key properties of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid?
3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 481.64 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 19104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).