3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid

C29H39N3O6 — CID 66822726

About 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid

3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid (PubChem CID 66822726) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid
• PubChem CID: 66822726
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid
• SMILES: O=C(O)CCc1cc2c(cc1CN1CCCC1c1nc(C(=O)NCCCCC3CCCCC3)co1)OCO2
• InChI: InChI=1S/C29H39N3O6/c33-27(34)12-11-21-15-25-26(38-19-37-25)16-22(21)17-32-14-6-10-24(32)29-31-23(18-36-29)28(35)30-13-5-4-9-20-7-2-1-3-8-20/h15-16,18,20,24H,1-14,17,19H2,(H,30,35)(H,33,34)
• InChIKey: RZBNPYPQRHEMEP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid?

The IUPAC name of 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid (CID 66822726) is 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid.

What is the SMILES notation for 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid?

The canonical SMILES for 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid is O=C(O)CCc1cc2c(cc1CN1CCCC1c1nc(C(=O)NCCCCC3CCCCC3)co1)OCO2.

What is the InChIKey of 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid?

The InChIKey is RZBNPYPQRHEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c33-27(34)12-11-21-15-25-26(38-19-37-25)16-22(21)17-32-14-6-10-24(32)29-31-23(18-36-29)28(35)30-13-5-4-9-20-7-2-1-3-8-20/h15-16,18,20,24H,1-14,17,19H2,(H,30,35)(H,33,34).

What are the key properties of 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid?

3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid is sourced from PubChem (CID 66822726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).