2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide

C26H22N6O8 — CID 169211204

About 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide

2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 169211204) has the molecular formula C26H22N6O8 and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 169211204
• Molecular Formula: C26H22N6O8
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CN1C(=O)c2ccc(C(=O)NCC3NC(=O)C(CNC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)NC3=O)cc2C1=O
• InChI: InChI=1S/C26H22N6O8/c1-31-23(37)13-5-3-11(7-15(13)25(31)39)19(33)27-9-17-21(35)30-18(22(36)29-17)10-28-20(34)12-4-6-14-16(8-12)26(40)32(2)24(14)38/h3-8,17-18H,9-10H2,1-2H3,(H,27,33)(H,28,34)(H,29,36)(H,30,35)
• InChIKey: GQMJUZZZSJDKTK-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide (CID 169211204) is 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide is CN1C(=O)c2ccc(C(=O)NCC3NC(=O)C(CNC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)NC3=O)cc2C1=O.

What is the InChIKey of 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is GQMJUZZZSJDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O8/c1-31-23(37)13-5-3-11(7-15(13)25(31)39)19(33)27-9-17-21(35)30-18(22(36)29-17)10-28-20(34)12-4-6-14-16(8-12)26(40)32(2)24(14)38/h3-8,17-18H,9-10H2,1-2H3,(H,27,33)(H,28,34)(H,29,36)(H,30,35).

What are the key properties of 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide?

2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 546.50 g/mol, XLogP of -1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[5-[[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]-3,6-dioxopiperazin-2-yl]methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 169211204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).