3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid

C28H41BN2O5 — CID 90442184

IUPAC3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C28H41BN2O5/c1-8-10-24(28(5,6)7)31(27(34)22-16-18(2)15-19(3)17-22)30-26(33)23-13-12-21(25(32)20(23)4)11-9-14-29(35)36/h12-13,15-17,24,32,35-36H,8-11,14H2,1-7H3,(H,30,33)/t24-/m1/s1
InChIKeyOBWNEOCIDVZYBK-XMMPIXPASA-N
MW496.46 g/mol
LogP4.72
Rot. Bonds9

About 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid

3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid (PubChem CID 90442184) has the molecular formula C28H41BN2O5 and a molecular weight of 496.46 g/mol. Its IUPAC name is 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid.

Molecular Properties

Compound Name3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
PubChem CID90442184
Molecular FormulaC28H41BN2O5
Molecular Weight496.46 g/mol
Exact Mass496.31
IUPAC Name3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C28H41BN2O5/c1-8-10-24(28(5,6)7)31(27(34)22-16-18(2)15-19(3)17-22)30-26(33)23-13-12-21(25(32)20(23)4)11-9-14-29(35)36/h12-13,15-17,24,32,35-36H,8-11,14H2,1-7H3,(H,30,33)/t24-/m1/s1
InChIKeyOBWNEOCIDVZYBK-XMMPIXPASA-N
XLogP4.72
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid?
The IUPAC name of 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid (CID 90442184) is 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid.
What is the SMILES notation for 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid?
The canonical SMILES for 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid is CCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid?
The InChIKey is OBWNEOCIDVZYBK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41BN2O5/c1-8-10-24(28(5,6)7)31(27(34)22-16-18(2)15-19(3)17-22)30-26(33)23-13-12-21(25(32)20(23)4)11-9-14-29(35)36/h12-13,15-17,24,32,35-36H,8-11,14H2,1-7H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid?
3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid has a molecular weight of 496.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid is sourced from PubChem (CID 90442184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).