(E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C50H61N9O8S — CID 167441925

About (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441925) has the molecular formula C50H61N9O8S and a molecular weight of 948.16 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441925
• Molecular Formula: C50H61N9O8S
• Molecular Weight: 948.16 g/mol
• Exact Mass: 947.44
• IUPAC Name: (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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(C(=O)CCOCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1
• InChI: InChI=1S/C50H61N9O8S/c60-43(13-9-36-6-4-20-51-33-36)52-21-2-1-5-35-15-22-58(23-16-35)48(64)37-10-12-42(53-34-37)56-24-17-38(18-25-56)55-26-28-57(29-27-55)45(62)19-30-67-31-32-68-41-8-3-7-39-46(41)50(66)59(49(39)65)40-11-14-44(61)54-47(40)63/h3-4,6-10,12-13,20,33-35,38,40H,1-2,5,11,14-19,21-32H2,(H,52,60)(H,54,61,63)/b13-9+
• InChIKey: YWTXFXPZDHPRDY-UKTHLTGXSA-N
• XLogP: 4.04
• TPSA: 194.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.16
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441925) is (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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(C(=O)CCOCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1.

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

The InChIKey is YWTXFXPZDHPRDY-UKTHLTGXSA-N. The full InChI is InChI=1S/C50H61N9O8S/c60-43(13-9-36-6-4-20-51-33-36)52-21-2-1-5-35-15-22-58(23-16-35)48(64)37-10-12-42(53-34-37)56-24-17-38(18-25-56)55-26-28-57(29-27-55)45(62)19-30-67-31-32-68-41-8-3-7-39-46(41)50(66)59(49(39)65)40-11-14-44(61)54-47(40)63/h3-4,6-10,12-13,20,33-35,38,40H,1-2,5,11,14-19,21-32H2,(H,52,60)(H,54,61,63)/b13-9+.

What are the key properties of (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]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-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 948.16 g/mol, XLogP of 4.04, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).