3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

C51H63N13O12S — CID 166636245

IUPAC3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)N3CCN(CCCCc4cn(CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)cc2)nc1C(=O)Nc1cccnc1
InChIInChI=1S/C51H63N13O12S/c52-47-46(49(67)56-37-6-4-15-53-33-37)57-42(34-55-47)36-9-11-39(12-10-36)77(70,71)63-20-18-61(19-21-63)17-2-1-5-38-35-62(60-59-38)22-24-73-26-28-75-30-32-76-31-29-74-27-25-72-23-16-54-41-8-3-7-40-45(41)51(69)64(50(40)68)43-13-14-44(65)58-48(43)66/h3-4,6-12,15,33-35,43,54H,1-2,5,13-14,16-32H2,(H2,52,55)(H,56,67)(H,58,65,66)
InChIKeyQJSFLEBIQZMJQF-UHFFFAOYSA-N
MW1082.21 g/mol
LogP1.89
Rot. Bonds30

About 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (PubChem CID 166636245) has the molecular formula C51H63N13O12S and a molecular weight of 1082.21 g/mol. Its IUPAC name is 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
PubChem CID166636245
Molecular FormulaC51H63N13O12S
Molecular Weight1082.21 g/mol
Exact Mass1081.44
IUPAC Name3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)N3CCN(CCCCc4cn(CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)cc2)nc1C(=O)Nc1cccnc1
InChIInChI=1S/C51H63N13O12S/c52-47-46(49(67)56-37-6-4-15-53-33-37)57-42(34-55-47)36-9-11-39(12-10-36)77(70,71)63-20-18-61(19-21-63)17-2-1-5-38-35-62(60-59-38)22-24-73-26-28-75-30-32-76-31-29-74-27-25-72-23-16-54-41-8-3-7-40-45(41)51(69)64(50(40)68)43-13-14-44(65)58-48(43)66/h3-4,6-12,15,33-35,43,54H,1-2,5,13-14,16-32H2,(H2,52,55)(H,56,67)(H,58,65,66)
InChIKeyQJSFLEBIQZMJQF-UHFFFAOYSA-N
XLogP1.89
TPSA306.85 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.21
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (CID 166636245) is 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is Nc1ncc(-c2ccc(S(=O)(=O)N3CCN(CCCCc4cn(CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)cc2)nc1C(=O)Nc1cccnc1.
What is the InChIKey of 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The InChIKey is QJSFLEBIQZMJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N13O12S/c52-47-46(49(67)56-37-6-4-15-53-33-37)57-42(34-55-47)36-9-11-39(12-10-36)77(70,71)63-20-18-61(19-21-63)17-2-1-5-38-35-62(60-59-38)22-24-73-26-28-75-30-32-76-31-29-74-27-25-72-23-16-54-41-8-3-7-40-45(41)51(69)64(50(40)68)43-13-14-44(65)58-48(43)66/h3-4,6-12,15,33-35,43,54H,1-2,5,13-14,16-32H2,(H2,52,55)(H,56,67)(H,58,65,66).
What are the key properties of 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide has a molecular weight of 1082.21 g/mol, XLogP of 1.89, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 166636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).