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

C34H36N8O5 — CID 42627851

IUPAC2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1
InChIInChI=1S/C34H36N8O5/c43-31-27-11-1-2-12-28(27)32(44)41(31)17-7-5-9-23-19-39(37-35-23)21-25-15-16-26(47-25)22-40-20-24(36-38-40)10-6-8-18-42-33(45)29-13-3-4-14-30(29)34(42)46/h1-4,11-14,19-20,25-26H,5-10,15-18,21-22H2/t25-,26-/m1/s1
InChIKeyFADBZZAOGHCVLD-CLJLJLNGSA-N
MW636.71 g/mol
LogP3.36
Rot. Bonds14

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

2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione (PubChem CID 42627851) has the molecular formula C34H36N8O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
PubChem CID42627851
Molecular FormulaC34H36N8O5
Molecular Weight636.71 g/mol
Exact Mass636.28
IUPAC Name2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1
InChIInChI=1S/C34H36N8O5/c43-31-27-11-1-2-12-28(27)32(44)41(31)17-7-5-9-23-19-39(37-35-23)21-25-15-16-26(47-25)22-40-20-24(36-38-40)10-6-8-18-42-33(45)29-13-3-4-14-30(29)34(42)46/h1-4,11-14,19-20,25-26H,5-10,15-18,21-22H2/t25-,26-/m1/s1
InChIKeyFADBZZAOGHCVLD-CLJLJLNGSA-N
XLogP3.36
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione (CID 42627851) is 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1.
What is the InChIKey of 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
The InChIKey is FADBZZAOGHCVLD-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H36N8O5/c43-31-27-11-1-2-12-28(27)32(44)41(31)17-7-5-9-23-19-39(37-35-23)21-25-15-16-26(47-25)22-40-20-24(36-38-40)10-6-8-18-42-33(45)29-13-3-4-14-30(29)34(42)46/h1-4,11-14,19-20,25-26H,5-10,15-18,21-22H2/t25-,26-/m1/s1.
What are the key properties of 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione?
2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione has a molecular weight of 636.71 g/mol, XLogP of 3.36, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(2R,5R)-5-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 42627851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).