5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide

C54H69N11O10 — CID 139425258

About 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide

5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide (PubChem CID 139425258) has the molecular formula C54H69N11O10 and a molecular weight of 1032.21 g/mol. Its IUPAC name is 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide
• PubChem CID: 139425258
• Molecular Formula: C54H69N11O10
• Molecular Weight: 1032.21 g/mol
• Exact Mass: 1031.52
• IUPAC Name: 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide
• SMILES: [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1C(=O)NCc1c(CCC)cc(C)[nH]c1=O
• InChI: InChI=1S/C54H69N11O10/c1-5-7-36-28-35(4)61-51(69)42(36)33-59-50(68)40-29-38(30-44(41(40)31-55)60-34(2)3)37-10-12-46(58-32-37)64-20-18-63(19-21-64)17-15-57-47(66)14-22-73-24-26-75-27-25-74-23-16-56-43-9-6-8-39-49(43)54(72)65(53(39)71)45-11-13-48(67)62-52(45)70/h6,8-10,12,28-32,34,45,55-56,60H,5,7,11,13-27,33H2,1-4H3,(H,57,66)(H,59,68)(H,61,69)(H,62,67,70)/b55-31+
• InChIKey: MTJOYFRXSPEAFZ-SYULDNJTSA-N
• XLogP: 3.64
• TPSA: 269.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.21
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?

The IUPAC name of 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide (CID 139425258) is 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide.

What is the SMILES notation for 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?

The canonical SMILES for 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)cc1C(=O)NCc1c(CCC)cc(C)[nH]c1=O.

What is the InChIKey of 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?

The InChIKey is MTJOYFRXSPEAFZ-SYULDNJTSA-N. The full InChI is InChI=1S/C54H69N11O10/c1-5-7-36-28-35(4)61-51(69)42(36)33-59-50(68)40-29-38(30-44(41(40)31-55)60-34(2)3)37-10-12-46(58-32-37)64-20-18-63(19-21-64)17-15-57-47(66)14-22-73-24-26-75-27-25-74-23-16-56-43-9-6-8-39-49(43)54(72)65(53(39)71)45-11-13-48(67)62-52(45)70/h6,8-10,12,28-32,34,45,55-56,60H,5,7,11,13-27,33H2,1-4H3,(H,57,66)(H,59,68)(H,61,69)(H,62,67,70)/b55-31+.

What are the key properties of 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?

5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide has a molecular weight of 1032.21 g/mol, XLogP of 3.64, 27 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 139425258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).