[5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane

C52H72B2N6O8 — CID 167631353

About [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane

[5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane (PubChem CID 167631353) has the molecular formula C52H72B2N6O8 and a molecular weight of 930.81 g/mol. Its IUPAC name is [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane.

Molecular Properties

• Compound Name: [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane
• PubChem CID: 167631353
• Molecular Formula: C52H72B2N6O8
• Molecular Weight: 930.81 g/mol
• Exact Mass: 930.56
• IUPAC Name: [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane
• SMILES: C.C.CC(C)(O)C(C)(C)O.Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1B(O)O.Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H30BN3O3.C19H20BN3O3.C6H14O2.2CH4/c1-16-6-7-18(13-22(16)26-31-24(2,3)25(4,5)32-26)21(14-27)23(30)29-20-9-8-19-15-28-11-10-17(19)12-20;1-12-2-3-14(9-18(12)20(25)26)17(10-21)19(24)23-16-5-4-15-11-22-7-6-13(15)8-16;1-5(2,7)6(3,4)8;;/h6-13,15,21H,14,27H2,1-5H3,(H,29,30);2-9,11,17,25-26H,10,21H2,1H3,(H,23,24);7-8H,1-4H3;2*1H4
• InChIKey: NVSGTEONYDEGSS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 235.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.81
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane?

The IUPAC name of [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane (CID 167631353) is [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane.

What is the SMILES notation for [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane?

The canonical SMILES for [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane is C.C.CC(C)(O)C(C)(C)O.Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1B(O)O.Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane?

The InChIKey is NVSGTEONYDEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN3O3.C19H20BN3O3.C6H14O2.2CH4/c1-16-6-7-18(13-22(16)26-31-24(2,3)25(4,5)32-26)21(14-27)23(30)29-20-9-8-19-15-28-11-10-17(19)12-20;1-12-2-3-14(9-18(12)20(25)26)17(10-21)19(24)23-16-5-4-15-11-22-7-6-13(15)8-16;1-5(2,7)6(3,4)8;;/h6-13,15,21H,14,27H2,1-5H3,(H,29,30);2-9,11,17,25-26H,10,21H2,1H3,(H,23,24);7-8H,1-4H3;2*1H4.

What are the key properties of [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane?

[5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane has a molecular weight of 930.81 g/mol, XLogP of 6.23, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane is sourced from PubChem (CID 167631353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).