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

C38H42N8O6 — CID 23731403

IUPAC2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1
InChIInChI=1S/C38H42N8O6/c47-35-29-11-1-2-12-30(29)36(48)45(35)19-7-5-9-25-21-43(41-39-25)23-27-15-17-33(51-27)34-18-16-28(52-34)24-44-22-26(40-42-44)10-6-8-20-46-37(49)31-13-3-4-14-32(31)38(46)50/h1-4,11-14,21-22,27-28,33-34H,5-10,15-20,23-24H2/t27-,28-,33+,34+/m1/s1
InChIKeyUOFGARTWDZUWNM-RJNBBFARSA-N
MW706.80 g/mol
LogP3.90
Rot. Bonds15

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

2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione (PubChem CID 23731403) has the molecular formula C38H42N8O6 and a molecular weight of 706.80 g/mol. Its IUPAC name is 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
PubChem CID23731403
Molecular FormulaC38H42N8O6
Molecular Weight706.80 g/mol
Exact Mass706.32
IUPAC Name2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1
InChIInChI=1S/C38H42N8O6/c47-35-29-11-1-2-12-30(29)36(48)45(35)19-7-5-9-25-21-43(41-39-25)23-27-15-17-33(51-27)34-18-16-28(52-34)24-44-22-26(40-42-44)10-6-8-20-46-37(49)31-13-3-4-14-32(31)38(46)50/h1-4,11-14,21-22,27-28,33-34H,5-10,15-20,23-24H2/t27-,28-,33+,34+/m1/s1
InChIKeyUOFGARTWDZUWNM-RJNBBFARSA-N
XLogP3.90
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione (CID 23731403) is 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1.
What is the InChIKey of 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The InChIKey is UOFGARTWDZUWNM-RJNBBFARSA-N. The full InChI is InChI=1S/C38H42N8O6/c47-35-29-11-1-2-12-30(29)36(48)45(35)19-7-5-9-25-21-43(41-39-25)23-27-15-17-33(51-27)34-18-16-28(52-34)24-44-22-26(40-42-44)10-6-8-20-46-37(49)31-13-3-4-14-32(31)38(46)50/h1-4,11-14,21-22,27-28,33-34H,5-10,15-20,23-24H2/t27-,28-,33+,34+/m1/s1.
What are the key properties of 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione has a molecular weight of 706.80 g/mol, XLogP of 3.90, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(2R,5S)-5-[(2S,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 23731403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).