3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

C27H36N2O4 — CID 175656871

About 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (PubChem CID 175656871) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
• PubChem CID: 175656871
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
• SMILES: CC(C)c1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1
• InChI: InChI=1S/C27H36N2O4/c1-20(2)23-10-6-22(7-11-23)17-29-18-24-16-21(9-13-27(31)32)8-12-25(24)33-15-5-3-4-14-28-26(30)19-29/h6-8,10-12,16,20H,3-5,9,13-15,17-19H2,1-2H3,(H,28,30)(H,31,32)
• InChIKey: NTEFEOFKWAWZHW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The IUPAC name of 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (CID 175656871) is 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid.

What is the SMILES notation for 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The canonical SMILES for 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid is CC(C)c1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1.

What is the InChIKey of 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The InChIKey is NTEFEOFKWAWZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20(2)23-10-6-22(7-11-23)17-29-18-24-16-21(9-13-27(31)32)8-12-25(24)33-15-5-3-4-14-28-26(30)19-29/h6-8,10-12,16,20H,3-5,9,13-15,17-19H2,1-2H3,(H,28,30)(H,31,32).

What are the key properties of 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid has a molecular weight of 452.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid is sourced from PubChem (CID 175656871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).