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

C47H57N7O8S — CID 167442043

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

(E)-N-[4-[1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167442043) has the molecular formula C47H57N7O8S and a molecular weight of 880.08 g/mol. Its IUPAC name is (E)-N-[4-[1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167442043
• Molecular Formula: C47H57N7O8S
• Molecular Weight: 880.08 g/mol
• Exact Mass: 879.40
• IUPAC Name: (E)-N-[4-[1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]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(C(=O)COCCOCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
• InChI: InChI=1S/C47H57N7O8S/c55-42(15-9-35-6-4-19-48-31-35)49-20-2-1-5-34-17-21-53(22-18-34)46(59)36-10-12-37(13-11-36)51-23-25-52(26-24-51)44(57)33-62-28-27-61-29-30-63-41-8-3-7-38-39(41)32-54(47(38)60)40-14-16-43(56)50-45(40)58/h3-4,6-13,15,19,31,34,40H,1-2,5,14,16-18,20-30,32-33H2,(H,49,55)(H,50,56,58)/b15-9+
• InChIKey: GEIQPFIQPATFPO-OQLLNIDSSA-N
• XLogP: 4.17
• TPSA: 170.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.08
LogP ≤ 5	4.17
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-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167442043) is (E)-N-[4-[1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]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(C(=O)COCCOCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1.

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

The InChIKey is GEIQPFIQPATFPO-OQLLNIDSSA-N. The full InChI is InChI=1S/C47H57N7O8S/c55-42(15-9-35-6-4-19-48-31-35)49-20-2-1-5-34-17-21-53(22-18-34)46(59)36-10-12-37(13-11-36)51-23-25-52(26-24-51)44(57)33-62-28-27-61-29-30-63-41-8-3-7-38-39(41)32-54(47(38)60)40-14-16-43(56)50-45(40)58/h3-4,6-13,15,19,31,34,40H,1-2,5,14,16-18,20-30,32-33H2,(H,49,55)(H,50,56,58)/b15-9+.

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

(E)-N-[4-[1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 880.08 g/mol, XLogP of 4.17, 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-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]acetyl]piperazin-1-yl]benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167442043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).