N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide

C32H30N6O10 — CID 176669476

About N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide

N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide (PubChem CID 176669476) has the molecular formula C32H30N6O10 and a molecular weight of 658.62 g/mol. Its IUPAC name is N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide.

Molecular Properties

• Compound Name: N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide
• PubChem CID: 176669476
• Molecular Formula: C32H30N6O10
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.20
• IUPAC Name: N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide
• SMILES: NC(=O)CCC(C=O)N1C(=O)c2cccc(NC(=O)CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C1=O
• InChI: InChI=1S/C32H30N6O10/c33-22(40)13-11-16(15-39)37-29(45)17-5-3-7-19(26(17)31(37)47)34-23(41)9-1-2-10-24(42)35-20-8-4-6-18-27(20)32(48)38(30(18)46)21-12-14-25(43)36-28(21)44/h3-8,15-16,21H,1-2,9-14H2,(H2,33,40)(H,34,41)(H,35,42)(H,36,43,44)
• InChIKey: SEGSHRGLURCHKA-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 239.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide?

The IUPAC name of N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide (CID 176669476) is N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide.

What is the SMILES notation for N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide?

The canonical SMILES for N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide is NC(=O)CCC(C=O)N1C(=O)c2cccc(NC(=O)CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2C1=O.

What is the InChIKey of N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide?

The InChIKey is SEGSHRGLURCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O10/c33-22(40)13-11-16(15-39)37-29(45)17-5-3-7-19(26(17)31(37)47)34-23(41)9-1-2-10-24(42)35-20-8-4-6-18-27(20)32(48)38(30(18)46)21-12-14-25(43)36-28(21)44/h3-8,15-16,21H,1-2,9-14H2,(H2,33,40)(H,34,41)(H,35,42)(H,36,43,44).

What are the key properties of N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide?

N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide has a molecular weight of 658.62 g/mol, XLogP of 0.65, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide is sourced from PubChem (CID 176669476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).