(E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C43H50N8O6 — CID 175387786

About (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 175387786) has the molecular formula C43H50N8O6 and a molecular weight of 774.92 g/mol. Its IUPAC name is (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 175387786
• Molecular Formula: C43H50N8O6
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.39
• IUPAC Name: (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: NC(C(=O)N1CCN(c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C43H50N8O6/c44-39(33-7-3-8-34-35(33)28-51(42(34)56)36-14-16-38(53)47-40(36)54)43(57)50-25-23-48(24-26-50)32-12-10-31(11-13-32)41(55)49-21-17-29(18-22-49)5-1-2-20-46-37(52)15-9-30-6-4-19-45-27-30/h3-4,6-13,15,19,27,29,36,39H,1-2,5,14,16-18,20-26,28,44H2,(H,46,52)(H,47,53,54)/b15-9+
• InChIKey: DPTLSTNGXKSNPL-OQLLNIDSSA-N
• XLogP: 3.04
• TPSA: 178.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 175387786) is (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is NC(C(=O)N1CCN(c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is DPTLSTNGXKSNPL-OQLLNIDSSA-N. The full InChI is InChI=1S/C43H50N8O6/c44-39(33-7-3-8-34-35(33)28-51(42(34)56)36-14-16-38(53)47-40(36)54)43(57)50-25-23-48(24-26-50)32-12-10-31(11-13-32)41(55)49-21-17-29(18-22-49)5-1-2-20-46-37(52)15-9-30-6-4-19-45-27-30/h3-4,6-13,15,19,27,29,36,39H,1-2,5,14,16-18,20-26,28,44H2,(H,46,52)(H,47,53,54)/b15-9+.

What are the key properties of (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 774.92 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[4-[4-[2-amino-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 175387786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).