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

C42H46N8O7S — CID 167441638

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

(E)-N-[4-[1-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441638) has the molecular formula C42H46N8O7S and a molecular weight of 806.95 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441638
• Molecular Formula: C42H46N8O7S
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.32
• IUPAC Name: (E)-N-[4-[1-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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(C(=O)CSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1
• InChI: InChI=1S/C42H46N8O7S/c51-35(13-9-29-6-4-17-43-25-29)44-18-2-1-5-28-15-19-49(20-16-28)40(55)30-10-12-34(45-26-30)47-21-23-48(24-22-47)37(53)27-58-33-8-3-7-31-38(33)42(57)50(41(31)56)32-11-14-36(52)46-39(32)54/h3-4,6-10,12-13,17,25-26,28,32H,1-2,5,11,14-16,18-24,27H2,(H,44,51)(H,46,52,54)/b13-9+
• InChIKey: MBEGJUSWLDZVTH-UKTHLTGXSA-N
• XLogP: 3.17
• TPSA: 182.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	3.17
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-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441638) is (E)-N-[4-[1-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]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(C(=O)CSc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)CC1.

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

The InChIKey is MBEGJUSWLDZVTH-UKTHLTGXSA-N. The full InChI is InChI=1S/C42H46N8O7S/c51-35(13-9-29-6-4-17-43-25-29)44-18-2-1-5-28-15-19-49(20-16-28)40(55)30-10-12-34(45-26-30)47-21-23-48(24-22-47)37(53)27-58-33-8-3-7-31-38(33)42(57)50(41(31)56)32-11-14-36(52)46-39(32)54/h3-4,6-10,12-13,17,25-26,28,32H,1-2,5,11,14-16,18-24,27H2,(H,44,51)(H,46,52,54)/b13-9+.

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

(E)-N-[4-[1-[6-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 806.95 g/mol, XLogP of 3.17, 13 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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 167441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).