2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione

C36H38N8O6 — CID 23731402

IUPAC2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1
InChIInChI=1S/C36H38N8O6/c45-33-27-9-1-2-10-28(27)34(46)43(33)17-5-7-23-19-41(39-37-23)21-25-13-15-31(49-25)32-16-14-26(50-32)22-42-20-24(38-40-42)8-6-18-44-35(47)29-11-3-4-12-30(29)36(44)48/h1-4,9-12,19-20,25-26,31-32H,5-8,13-18,21-22H2/t25-,26-,31+,32+/m1/s1
InChIKeyJYKCIGCRVFUICO-BYMHMWHSSA-N
MW678.75 g/mol
LogP3.12
Rot. Bonds13

About 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione

2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione (PubChem CID 23731402) has the molecular formula C36H38N8O6 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
PubChem CID23731402
Molecular FormulaC36H38N8O6
Molecular Weight678.75 g/mol
Exact Mass678.29
IUPAC Name2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1
InChIInChI=1S/C36H38N8O6/c45-33-27-9-1-2-10-28(27)34(46)43(33)17-5-7-23-19-41(39-37-23)21-25-13-15-31(49-25)32-16-14-26(50-32)22-42-20-24(38-40-42)8-6-18-44-35(47)29-11-3-4-12-30(29)36(44)48/h1-4,9-12,19-20,25-26,31-32H,5-8,13-18,21-22H2/t25-,26-,31+,32+/m1/s1
InChIKeyJYKCIGCRVFUICO-BYMHMWHSSA-N
XLogP3.12
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione (CID 23731402) is 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1.
What is the InChIKey of 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The InChIKey is JYKCIGCRVFUICO-BYMHMWHSSA-N. The full InChI is InChI=1S/C36H38N8O6/c45-33-27-9-1-2-10-28(27)34(46)43(33)17-5-7-23-19-41(39-37-23)21-25-13-15-31(49-25)32-16-14-26(50-32)22-42-20-24(38-40-42)8-6-18-44-35(47)29-11-3-4-12-30(29)36(44)48/h1-4,9-12,19-20,25-26,31-32H,5-8,13-18,21-22H2/t25-,26-,31+,32+/m1/s1.
What are the key properties of 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione has a molecular weight of 678.75 g/mol, XLogP of 3.12, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 23731402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).