(E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C51H67N9O5S — CID 167441821

About (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441821) has the molecular formula C51H67N9O5S and a molecular weight of 918.22 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441821
• Molecular Formula: C51H67N9O5S
• Molecular Weight: 918.22 g/mol
• Exact Mass: 917.50
• IUPAC Name: (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCC(N4CCN(CCCCCCSc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1
• InChI: InChI=1S/C51H67N9O5S/c61-47(16-10-39-9-7-22-52-35-39)53-23-4-3-8-38-18-25-59(26-19-38)50(64)40-11-15-46(54-36-40)58-27-20-42(21-28-58)57-31-29-56(30-32-57)24-5-1-2-6-33-66-43-12-13-44-41(34-43)37-60(51(44)65)45-14-17-48(62)55-49(45)63/h7,9-13,15-16,22,34-36,38,42,45H,1-6,8,14,17-21,23-33,37H2,(H,53,61)(H,55,62,63)/b16-10+
• InChIKey: FGMDWIPIYRYGEC-MHWRWJLKSA-N
• XLogP: 6.03
• TPSA: 151.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.22
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441821) is (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N3CCC(N4CCN(CCCCCCSc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1.

What is the InChIKey of (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is FGMDWIPIYRYGEC-MHWRWJLKSA-N. The full InChI is InChI=1S/C51H67N9O5S/c61-47(16-10-39-9-7-22-52-35-39)53-23-4-3-8-38-18-25-59(26-19-38)50(64)40-11-15-46(54-36-40)58-27-20-42(21-28-58)57-31-29-56(30-32-57)24-5-1-2-6-33-66-43-12-13-44-41(34-43)37-60(51(44)65)45-14-17-48(62)55-49(45)63/h7,9-13,15-16,22,34-36,38,42,45H,1-6,8,14,17-21,23-33,37H2,(H,53,61)(H,55,62,63)/b16-10+.

What are the key properties of (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 918.22 g/mol, XLogP of 6.03, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]hexyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).