benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate

C37H49N5O6 — CID 175034529

About benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate

benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate (PubChem CID 175034529) has the molecular formula C37H49N5O6 and a molecular weight of 659.83 g/mol. Its IUPAC name is benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate.

Molecular Properties

• Compound Name: benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate
• PubChem CID: 175034529
• Molecular Formula: C37H49N5O6
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.37
• IUPAC Name: benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCN4CCN(CCCCCCCC(=O)OCc5ccccc5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H49N5O6/c43-33(38-31-15-11-14-29-30(31)26-42(37(29)47)32-18-19-34(44)39-36(32)46)16-8-10-21-41-24-22-40(23-25-41)20-9-3-1-2-7-17-35(45)48-27-28-12-5-4-6-13-28/h4-6,11-15,32H,1-3,7-10,16-27H2,(H,38,43)(H,39,44,46)
• InChIKey: NQEVAGZEJWIRHU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate?

The IUPAC name of benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate (CID 175034529) is benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate.

What is the SMILES notation for benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate?

The canonical SMILES for benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate is O=C1CCC(N2Cc3c(NC(=O)CCCCN4CCN(CCCCCCCC(=O)OCc5ccccc5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate?

The InChIKey is NQEVAGZEJWIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O6/c43-33(38-31-15-11-14-29-30(31)26-42(37(29)47)32-18-19-34(44)39-36(32)46)16-8-10-21-41-24-22-40(23-25-41)20-9-3-1-2-7-17-35(45)48-27-28-12-5-4-6-13-28/h4-6,11-15,32H,1-3,7-10,16-27H2,(H,38,43)(H,39,44,46).

What are the key properties of benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate?

benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate has a molecular weight of 659.83 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate is sourced from PubChem (CID 175034529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).