benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate

C27H25N3O7 — CID 11260608

About benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate

benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate (PubChem CID 11260608) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate
• PubChem CID: 11260608
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate
• SMILES: Cc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2Cc3cc(/C(N)=N\O)ccc3C2=O)c1O
• InChI: InChI=1S/C27H25N3O7/c1-16-23(36-15-24(32)37-14-17-5-3-2-4-6-17)10-9-21(25(16)33)22(31)13-30-12-19-11-18(26(28)29-35)7-8-20(19)27(30)34/h2-11,33,35H,12-15H2,1H3,(H2,28,29)
• InChIKey: UVCSGVFRYAOOIC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 151.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate?

The IUPAC name of benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate (CID 11260608) is benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate.

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

The canonical SMILES for benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate is Cc1c(OCC(=O)OCc2ccccc2)ccc(C(=O)CN2Cc3cc(/C(N)=N\O)ccc3C2=O)c1O.

What is the InChIKey of benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate?

The InChIKey is UVCSGVFRYAOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-16-23(36-15-24(32)37-14-17-5-3-2-4-6-17)10-9-21(25(16)33)22(31)13-30-12-19-11-18(26(28)29-35)7-8-20(19)27(30)34/h2-11,33,35H,12-15H2,1H3,(H2,28,29).

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

benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate has a molecular weight of 503.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 11260608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).