N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide

C50H63N11O7 — CID 164592560

About N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide (PubChem CID 164592560) has the molecular formula C50H63N11O7 and a molecular weight of 930.12 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide
• PubChem CID: 164592560
• Molecular Formula: C50H63N11O7
• Molecular Weight: 930.12 g/mol
• Exact Mass: 929.49
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide
• SMILES: [H]/N=C(/CNc1cccc(C(=O)N[C@H](C)c2cccc(OCCCCCCOCCOCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1)N(C)/C(=N/[H])c1ccncn1
• InChI: InChI=1S/C50H63N11O7/c1-35(56-48(63)37-10-7-11-39(29-37)54-32-45(51)58(2)47(52)43-17-18-53-34-55-43)36-9-8-12-41(31-36)68-25-6-4-3-5-24-66-27-28-67-26-23-59-19-21-60(22-20-59)40-13-14-42-38(30-40)33-61(50(42)65)44-15-16-46(62)57-49(44)64/h7-14,17-18,29-31,34-35,44,51-52,54H,3-6,15-16,19-28,32-33H2,1-2H3,(H,56,63)(H,57,62,64)/b51-45-,52-47+/t35-,44?/m1/s1
• InChIKey: RUWYFGHBMQNUTC-VJNMHLNCSA-N
• XLogP: 4.87
• TPSA: 218.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide (CID 164592560) is N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide is [H]/N=C(/CNc1cccc(C(=O)N[C@H](C)c2cccc(OCCCCCCOCCOCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1)N(C)/C(=N/[H])c1ccncn1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide?

The InChIKey is RUWYFGHBMQNUTC-VJNMHLNCSA-N. The full InChI is InChI=1S/C50H63N11O7/c1-35(56-48(63)37-10-7-11-39(29-37)54-32-45(51)58(2)47(52)43-17-18-53-34-55-43)36-9-8-12-41(31-36)68-25-6-4-3-5-24-66-27-28-67-26-23-59-19-21-60(22-20-59)40-13-14-42-38(30-40)33-61(50(42)65)44-15-16-46(62)57-49(44)64/h7-14,17-18,29-31,34-35,44,51-52,54H,3-6,15-16,19-28,32-33H2,1-2H3,(H,56,63)(H,57,62,64)/b51-45-,52-47+/t35-,44?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide?

N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide has a molecular weight of 930.12 g/mol, XLogP of 4.87, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzamide is sourced from PubChem (CID 164592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).