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

C45H56N8O5S — CID 167441803

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

(E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441803) has the molecular formula C45H56N8O5S and a molecular weight of 821.06 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441803
• Molecular Formula: C45H56N8O5S
• Molecular Weight: 821.06 g/mol
• Exact Mass: 820.41
• IUPAC Name: (E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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(N3CCN(CCCCCSc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1
• InChI: InChI=1S/C45H56N8O5S/c54-41(15-9-34-8-6-19-46-30-34)47-20-3-2-7-33-17-22-52(23-18-33)44(57)35-10-14-40(48-31-35)51-26-24-50(25-27-51)21-4-1-5-28-59-37-11-12-38-36(29-37)32-53(45(38)58)39-13-16-42(55)49-43(39)56/h6,8-12,14-15,19,29-31,33,39H,1-5,7,13,16-18,20-28,32H2,(H,47,54)(H,49,55,56)/b15-9+
• InChIKey: JMRINRCNFDIBGG-OQLLNIDSSA-N
• XLogP: 5.17
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.06
LogP ≤ 5	5.17
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-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441803) is (E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-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(N3CCN(CCCCCSc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1.

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

The InChIKey is JMRINRCNFDIBGG-OQLLNIDSSA-N. The full InChI is InChI=1S/C45H56N8O5S/c54-41(15-9-34-8-6-19-46-30-34)47-20-3-2-7-33-17-22-52(23-18-33)44(57)35-10-14-40(48-31-35)51-26-24-50(25-27-51)21-4-1-5-28-59-37-11-12-38-36(29-37)32-53(45(38)58)39-13-16-42(55)49-43(39)56/h6,8-12,14-15,19,29-31,33,39H,1-5,7,13,16-18,20-28,32H2,(H,47,54)(H,49,55,56)/b15-9+.

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

(E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 821.06 g/mol, XLogP of 5.17, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]pentyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).