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

C48H58N10O7 — CID 167441874

About (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 167441874) has the molecular formula C48H58N10O7 and a molecular weight of 887.06 g/mol. Its IUPAC name is (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 167441874
• Molecular Formula: C48H58N10O7
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.45
• IUPAC Name: (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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)CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)CC1
• InChI: InChI=1S/C48H58N10O7/c59-41(13-9-34-6-4-20-49-31-34)51-21-2-1-5-33-16-23-57(24-17-33)46(63)35-10-12-40(52-32-35)55-25-18-36(19-26-55)54-27-29-56(30-28-54)43(61)15-22-50-38-8-3-7-37-44(38)48(65)58(47(37)64)39-11-14-42(60)53-45(39)62/h3-4,6-10,12-13,20,31-33,36,39,50H,1-2,5,11,14-19,21-30H2,(H,51,59)(H,53,60,62)/b13-9+
• InChIKey: ZHAHAMBWTSXDCS-UKTHLTGXSA-N
• XLogP: 3.35
• TPSA: 197.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 167441874) is (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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)CCNc5cccc6c5C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is ZHAHAMBWTSXDCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C48H58N10O7/c59-41(13-9-34-6-4-20-49-31-34)51-21-2-1-5-33-16-23-57(24-17-33)46(63)35-10-12-40(52-32-35)55-25-18-36(19-26-55)54-27-29-56(30-28-54)43(61)15-22-50-38-8-3-7-37-44(38)48(65)58(47(37)64)39-11-14-42(60)53-45(39)62/h3-4,6-10,12-13,20,31-33,36,39,50H,1-2,5,11,14-19,21-30H2,(H,51,59)(H,53,60,62)/b13-9+.

What are the key properties of (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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 887.06 g/mol, XLogP of 3.35, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[6-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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 167441874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).