4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C51H68ClN11O10 — CID 155410754

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 155410754) has the molecular formula C51H68ClN11O10 and a molecular weight of 1030.62 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 155410754
• Molecular Formula: C51H68ClN11O10
• Molecular Weight: 1030.62 g/mol
• Exact Mass: 1029.48
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C51H68ClN11O10/c52-37-6-4-36(5-7-37)41(58-50(68)51(53)13-18-62(19-14-51)47-39-10-15-55-46(39)56-35-57-47)11-17-60-20-22-61(23-21-60)45(65)12-24-69-26-28-71-30-32-73-33-31-72-29-27-70-25-16-54-42-3-1-2-38-40(42)34-63(49(38)67)43-8-9-44(64)59-48(43)66/h1-7,10,15,35,41,43,54H,8-9,11-14,16-34,53H2,(H,58,68)(H,55,56,57)(H,59,64,66)/t41-,43?/m0/s1
• InChIKey: CXNIWYPOWAJJSC-MTSCCGHGSA-N
• XLogP: 2.65
• TPSA: 248.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 155410754) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is CXNIWYPOWAJJSC-MTSCCGHGSA-N. The full InChI is InChI=1S/C51H68ClN11O10/c52-37-6-4-36(5-7-37)41(58-50(68)51(53)13-18-62(19-14-51)47-39-10-15-55-46(39)56-35-57-47)11-17-60-20-22-61(23-21-60)45(65)12-24-69-26-28-71-30-32-73-33-31-72-29-27-70-25-16-54-42-3-1-2-38-40(42)34-63(49(38)67)43-8-9-44(64)59-48(43)66/h1-7,10,15,35,41,43,54H,8-9,11-14,16-34,53H2,(H,58,68)(H,55,56,57)(H,59,64,66)/t41-,43?/m0/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1030.62 g/mol, XLogP of 2.65, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 155410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).