(E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C47H57N7O6S — CID 167441855

About (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441855) has the molecular formula C47H57N7O6S and a molecular weight of 848.08 g/mol. Its IUPAC name is (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441855
• Molecular Formula: C47H57N7O6S
• Molecular Weight: 848.08 g/mol
• Exact Mass: 847.41
• IUPAC Name: (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
• InChI: InChI=1S/C47H57N7O6S/c55-41(19-13-35-10-8-23-48-33-35)49-24-4-3-9-34-21-26-53(27-22-34)45(58)36-14-16-37(17-15-36)52-30-28-51(29-31-52)25-5-1-2-6-32-61-40-12-7-11-38-43(40)47(60)54(46(38)59)39-18-20-42(56)50-44(39)57/h7-8,10-17,19,23,33-34,39H,1-6,9,18,20-22,24-32H2,(H,49,55)(H,50,56,57)/b19-13+
• InChIKey: YIXKVVNMLYUAEN-CPNJWEJPSA-N
• XLogP: 5.81
• TPSA: 152.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441855) is (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCN(CCCCCCSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1.

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

The InChIKey is YIXKVVNMLYUAEN-CPNJWEJPSA-N. The full InChI is InChI=1S/C47H57N7O6S/c55-41(19-13-35-10-8-23-48-33-35)49-24-4-3-9-34-21-26-53(27-22-34)45(58)36-14-16-37(17-15-36)52-30-28-51(29-31-52)25-5-1-2-6-32-61-40-12-7-11-38-43(40)47(60)54(46(38)59)39-18-20-42(56)50-44(39)57/h7-8,10-17,19,23,33-34,39H,1-6,9,18,20-22,24-32H2,(H,49,55)(H,50,56,57)/b19-13+.

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

(E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 848.08 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).