benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate

C29H31N3O7 — CID 173184851

About benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate

benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate (PubChem CID 173184851) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate
• PubChem CID: 173184851
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate
• SMILES: CCCc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2C=C3C=CC(C(N)=NO)C(=O)C3C2)c1O
• InChI: InChI=1S/C29H31N3O7/c1-2-6-21-25(38-17-26(34)39-16-18-7-4-3-5-8-18)12-11-20(27(21)35)24(33)15-32-13-19-9-10-22(29(30)31-37)28(36)23(19)14-32/h3-5,7-13,22-23,35,37H,2,6,14-17H2,1H3,(H2,30,31)
• InChIKey: FIFLMCOCXLXQAL-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 151.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate?

The IUPAC name of benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate (CID 173184851) is benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate.

What is the SMILES notation for benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate?

The canonical SMILES for benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate is CCCc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2C=C3C=CC(C(N)=NO)C(=O)C3C2)c1O.

What is the InChIKey of benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate?

The InChIKey is FIFLMCOCXLXQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-2-6-21-25(38-17-26(34)39-16-18-7-4-3-5-8-18)12-11-20(27(21)35)24(33)15-32-13-19-9-10-22(29(30)31-37)28(36)23(19)14-32/h3-5,7-13,22-23,35,37H,2,6,14-17H2,1H3,(H2,30,31).

What are the key properties of benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate?

benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate has a molecular weight of 533.58 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[3-hydroxy-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]-2-propylphenoxy]acetate is sourced from PubChem (CID 173184851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).