[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid

C28H28N4O5 — CID 67044705

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(CO)CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C28H28N4O5/c1-27(2,17-33)16-31(26(35)36)25-29-22-13-12-19(14-23(22)30-25)28(37)21-11-7-6-10-20(21)24(34)32(28)15-18-8-4-3-5-9-18/h3-14,33,37H,15-17H2,1-2H3,(H,29,30)(H,35,36)
InChIKeyNMOKLEBZFBMXHE-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.92
Rot. Bonds7

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid (PubChem CID 67044705) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid
PubChem CID67044705
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(CO)CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C28H28N4O5/c1-27(2,17-33)16-31(26(35)36)25-29-22-13-12-19(14-23(22)30-25)28(37)21-11-7-6-10-20(21)24(34)32(28)15-18-8-4-3-5-9-18/h3-14,33,37H,15-17H2,1-2H3,(H,29,30)(H,35,36)
InChIKeyNMOKLEBZFBMXHE-UHFFFAOYSA-N
XLogP3.92
TPSA129.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid (CID 67044705) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid is CC(C)(CO)CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid?
The InChIKey is NMOKLEBZFBMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-27(2,17-33)16-31(26(35)36)25-29-22-13-12-19(14-23(22)30-25)28(37)21-11-7-6-10-20(21)24(34)32(28)15-18-8-4-3-5-9-18/h3-14,33,37H,15-17H2,1-2H3,(H,29,30)(H,35,36).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid has a molecular weight of 500.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-(3-hydroxy-2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 67044705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).