2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid

C26H33N3O5 — CID 110071198

About 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid

2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid (PubChem CID 110071198) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid
• PubChem CID: 110071198
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2
• InChI: InChI=1S/C26H33N3O5/c30-24(28-16-26(32)33)12-10-20-9-11-23-22(15-20)18-29(17-21-7-3-1-4-8-21)19-25(31)27-13-5-2-6-14-34-23/h1,3-4,7-9,11,15H,2,5-6,10,12-14,16-19H2,(H,27,31)(H,28,30)(H,32,33)
• InChIKey: FJLQNOMFAZQCBB-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid?

The IUPAC name of 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid (CID 110071198) is 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid.

What is the SMILES notation for 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid?

The canonical SMILES for 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid is O=C(O)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2.

What is the InChIKey of 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid?

The InChIKey is FJLQNOMFAZQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c30-24(28-16-26(32)33)12-10-20-9-11-23-22(15-20)18-29(17-21-7-3-1-4-8-21)19-25(31)27-13-5-2-6-14-34-23/h1,3-4,7-9,11,15H,2,5-6,10,12-14,16-19H2,(H,27,31)(H,28,30)(H,32,33).

What are the key properties of 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid?

2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid is sourced from PubChem (CID 110071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).