N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide

C23H29N5O8 — CID 167048864

About N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide

N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide (PubChem CID 167048864) has the molecular formula C23H29N5O8 and a molecular weight of 503.51 g/mol. Its IUPAC name is N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide.

Molecular Properties

• Compound Name: N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
• PubChem CID: 167048864
• Molecular Formula: C23H29N5O8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.20
• IUPAC Name: N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
• SMILES: CNC(=O)CCC(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C(CCC=O)C(N)=O)C2=O
• InChI: InChI=1S/C23H29N5O8/c1-25-17(30)8-9-18(31)26-10-4-11-27-19(32)13-36-16-7-2-5-14-20(16)23(35)28(22(14)34)15(21(24)33)6-3-12-29/h2,5,7,12,15H,3-4,6,8-11,13H2,1H3,(H2,24,33)(H,25,30)(H,26,31)(H,27,32)
• InChIKey: YAZQYWJVYVNUPL-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 194.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide?

The IUPAC name of N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide (CID 167048864) is N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide.

What is the SMILES notation for N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide?

The canonical SMILES for N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide is CNC(=O)CCC(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C(CCC=O)C(N)=O)C2=O.

What is the InChIKey of N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide?

The InChIKey is YAZQYWJVYVNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O8/c1-25-17(30)8-9-18(31)26-10-4-11-27-19(32)13-36-16-7-2-5-14-20(16)23(35)28(22(14)34)15(21(24)33)6-3-12-29/h2,5,7,12,15H,3-4,6,8-11,13H2,1H3,(H2,24,33)(H,25,30)(H,26,31)(H,27,32).

What are the key properties of N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide?

N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide has a molecular weight of 503.51 g/mol, XLogP of -1.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide is sourced from PubChem (CID 167048864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).