N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide

C56H73N9O9 — CID 164592607

About N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide

N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide (PubChem CID 164592607) has the molecular formula C56H73N9O9 and a molecular weight of 1016.25 g/mol. Its IUPAC name is N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide
• PubChem CID: 164592607
• Molecular Formula: C56H73N9O9
• Molecular Weight: 1016.25 g/mol
• Exact Mass: 1015.55
• IUPAC Name: N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide
• SMILES: C/C=C(/c1ccncn1)N(C)/C(CNc1cccc(C(=O)N[C@@H](C)c2ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c1)=N/CC
• InChI: InChI=1S/C56H73N9O9/c1-5-49(48-27-28-57-39-60-48)64(4)51(58-6-2)37-59-43-17-14-16-42(36-43)54(68)61-40(3)41-21-23-44(24-22-41)74-31-13-8-7-11-29-71-32-34-73-35-33-72-30-12-9-10-20-52(66)62-47-19-15-18-45-46(47)38-65(56(45)70)50-25-26-53(67)63-55(50)69/h5,14-19,21-24,27-28,36,39-40,50,59H,6-13,20,25-26,29-35,37-38H2,1-4H3,(H,61,68)(H,62,66)(H,63,67,69)/b49-5-,58-51+/t40-,50?/m0/s1
• InChIKey: PTLNQXYAQBITFS-CLOXKJKUSA-N
• XLogP: 7.74
• TPSA: 215.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.25
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide?

The IUPAC name of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide (CID 164592607) is N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide?

The canonical SMILES for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide is C/C=C(/c1ccncn1)N(C)/C(CNc1cccc(C(=O)N[C@@H](C)c2ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c1)=N/CC.

What is the InChIKey of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide?

The InChIKey is PTLNQXYAQBITFS-CLOXKJKUSA-N. The full InChI is InChI=1S/C56H73N9O9/c1-5-49(48-27-28-57-39-60-48)64(4)51(58-6-2)37-59-43-17-14-16-42(36-43)54(68)61-40(3)41-21-23-44(24-22-41)74-31-13-8-7-11-29-71-32-34-73-35-33-72-30-12-9-10-20-52(66)62-47-19-15-18-45-46(47)38-65(56(45)70)50-25-26-53(67)63-55(50)69/h5,14-19,21-24,27-28,36,39-40,50,59H,6-13,20,25-26,29-35,37-38H2,1-4H3,(H,61,68)(H,62,66)(H,63,67,69)/b49-5-,58-51+/t40-,50?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide?

N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide has a molecular weight of 1016.25 g/mol, XLogP of 7.74, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[2-ethylimino-2-[methyl-[(Z)-1-pyrimidin-4-ylprop-1-enyl]amino]ethyl]amino]benzamide is sourced from PubChem (CID 164592607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).