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

C32H32N8O5 — CID 42627850

IUPAC2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1
InChIInChI=1S/C32H32N8O5/c41-29-25-9-1-2-10-26(25)30(42)39(29)15-5-7-21-17-37(35-33-21)19-23-13-14-24(45-23)20-38-18-22(34-36-38)8-6-16-40-31(43)27-11-3-4-12-28(27)32(40)44/h1-4,9-12,17-18,23-24H,5-8,13-16,19-20H2/t23-,24-/m1/s1
InChIKeyNVCLTGQOLROGQV-DNQXCXABSA-N
MW608.66 g/mol
LogP2.58
Rot. Bonds12

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

2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione (PubChem CID 42627850) has the molecular formula C32H32N8O5 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
PubChem CID42627850
Molecular FormulaC32H32N8O5
Molecular Weight608.66 g/mol
Exact Mass608.25
IUPAC Name2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1
InChIInChI=1S/C32H32N8O5/c41-29-25-9-1-2-10-26(25)30(42)39(29)15-5-7-21-17-37(35-33-21)19-23-13-14-24(45-23)20-38-18-22(34-36-38)8-6-16-40-31(43)27-11-3-4-12-28(27)32(40)44/h1-4,9-12,17-18,23-24H,5-8,13-16,19-20H2/t23-,24-/m1/s1
InChIKeyNVCLTGQOLROGQV-DNQXCXABSA-N
XLogP2.58
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione (CID 42627850) is 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@H](Cn3cc(CCCN4C(=O)c5ccccc5C4=O)nn3)O2)nn1.
What is the InChIKey of 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
The InChIKey is NVCLTGQOLROGQV-DNQXCXABSA-N. The full InChI is InChI=1S/C32H32N8O5/c41-29-25-9-1-2-10-26(25)30(42)39(29)15-5-7-21-17-37(35-33-21)19-23-13-14-24(45-23)20-38-18-22(34-36-38)8-6-16-40-31(43)27-11-3-4-12-28(27)32(40)44/h1-4,9-12,17-18,23-24H,5-8,13-16,19-20H2/t23-,24-/m1/s1.
What are the key properties of 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione?
2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione has a molecular weight of 608.66 g/mol, XLogP of 2.58, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[(2R,5R)-5-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-1-yl]methyl]oxolan-2-yl]methyl]triazol-4-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 42627850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).