[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid

C32H39BN2O9 — CID 78159495

About [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid

[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid (PubChem CID 78159495) has the molecular formula C32H39BN2O9 and a molecular weight of 606.48 g/mol. Its IUPAC name is [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

• Compound Name: [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid
• PubChem CID: 78159495
• Molecular Formula: C32H39BN2O9
• Molecular Weight: 606.48 g/mol
• Exact Mass: 606.27
• IUPAC Name: [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid
• SMILES: COc1ccc(CC(NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1B(O)O
• InChI: InChI=1S/C32H39BN2O9/c1-32(2,3)44-31(39)35(4)27(19-21-11-14-24(36)15-12-21)29(37)34-26(30(38)43-20-22-9-7-6-8-10-22)18-23-13-16-28(42-5)25(17-23)33(40)41/h6-17,26-27,36,40-41H,18-20H2,1-5H3,(H,34,37)
• InChIKey: MJXWOINKGIFJHV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 154.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid?

The IUPAC name of [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid (CID 78159495) is [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid.

What is the SMILES notation for [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid?

The canonical SMILES for [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid is COc1ccc(CC(NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1B(O)O.

What is the InChIKey of [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid?

The InChIKey is MJXWOINKGIFJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BN2O9/c1-32(2,3)44-31(39)35(4)27(19-21-11-14-24(36)15-12-21)29(37)34-26(30(38)43-20-22-9-7-6-8-10-22)18-23-13-16-28(42-5)25(17-23)33(40)41/h6-17,26-27,36,40-41H,18-20H2,1-5H3,(H,34,37).

What are the key properties of [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid?

[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid has a molecular weight of 606.48 g/mol, XLogP of 2.33, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 78159495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).