4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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

C52H68ClN11O11 — CID 166635361

IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC[C@H](NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)c3C2=O)C1=O
InChIInChI=1S/C52H68ClN11O11/c1-60-43(65)10-9-42(49(60)68)64-48(67)38-3-2-4-41(45(38)50(64)69)55-17-26-72-28-30-74-32-34-75-33-31-73-29-27-71-25-13-44(66)62-23-21-61(22-24-62)18-12-40(36-5-7-37(53)8-6-36)59-51(70)52(54)14-19-63(20-15-52)47-39-11-16-56-46(39)57-35-58-47/h2-8,11,16,35,40,42,55H,9-10,12-15,17-34,54H2,1H3,(H,59,70)(H,56,57,58)/t40-,42?/m0/s1
InChIKeyFXQOKIZZBUCTAM-UJGAEZNTSA-N
MW1058.63 g/mol
LogP2.63
Rot. Bonds27

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 166635361) has the molecular formula C52H68ClN11O11 and a molecular weight of 1058.63 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 CID166635361
Molecular FormulaC52H68ClN11O11
Molecular Weight1058.63 g/mol
Exact Mass1057.48
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC[C@H](NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)c3C2=O)C1=O
InChIInChI=1S/C52H68ClN11O11/c1-60-43(65)10-9-42(49(60)68)64-48(67)38-3-2-4-41(45(38)50(64)69)55-17-26-72-28-30-74-32-34-75-33-31-73-29-27-71-25-13-44(66)62-23-21-61(22-24-62)18-12-40(36-5-7-37(53)8-6-36)59-51(70)52(54)14-19-63(20-15-52)47-39-11-16-56-46(39)57-35-58-47/h2-8,11,16,35,40,42,55H,9-10,12-15,17-34,54H2,1H3,(H,59,70)(H,56,57,58)/t40-,42?/m0/s1
InChIKeyFXQOKIZZBUCTAM-UJGAEZNTSA-N
XLogP2.63
TPSA256.42 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.63
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 with MolForge

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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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 166635361) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(CC[C@H](NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)c3C2=O)C1=O.
What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 FXQOKIZZBUCTAM-UJGAEZNTSA-N. The full InChI is InChI=1S/C52H68ClN11O11/c1-60-43(65)10-9-42(49(60)68)64-48(67)38-3-2-4-41(45(38)50(64)69)55-17-26-72-28-30-74-32-34-75-33-31-73-29-27-71-25-13-44(66)62-23-21-61(22-24-62)18-12-40(36-5-7-37(53)8-6-36)59-51(70)52(54)14-19-63(20-15-52)47-39-11-16-56-46(39)57-35-58-47/h2-8,11,16,35,40,42,55H,9-10,12-15,17-34,54H2,1H3,(H,59,70)(H,56,57,58)/t40-,42?/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 1058.63 g/mol, XLogP of 2.63, 27 rotatable bonds, 4 hydrogen bond donors, and 17 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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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 166635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).