N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid

C50H75B2N3O11 — CID 167662447

About N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid

N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid (PubChem CID 167662447) has the molecular formula C50H75B2N3O11 and a molecular weight of 915.78 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid
• PubChem CID: 167662447
• Molecular Formula: C50H75B2N3O11
• Molecular Weight: 915.78 g/mol
• Exact Mass: 915.56
• IUPAC Name: N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid
• SMILES: C.CB(O)N[C@@H](CCN)C(=O)OC(C)(C)C.COc1cccc(COc2ccccc2C=O)c1.COc1cccc(COc2ccccc2CCCC[C@H](NB(C)O)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H36BNO5.C15H14O3.C9H21BN2O3.CH4/c1-25(2,3)32-24(28)22(27-26(4)29)15-8-6-12-20-13-7-9-16-23(20)31-18-19-11-10-14-21(17-19)30-5;1-17-14-7-4-5-12(9-14)11-18-15-8-3-2-6-13(15)10-16;1-9(2,3)15-8(13)7(5-6-11)12-10(4)14;/h7,9-11,13-14,16-17,22,27,29H,6,8,12,15,18H2,1-5H3;2-10H,11H2,1H3;7,12,14H,5-6,11H2,1-4H3;1H4/t22-;;7-;/m0.0./s1
• InChIKey: SDHWHNCZENINIV-KVYBOQBTSA-N
• XLogP: 7.87
• TPSA: 197.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.78
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid?

The IUPAC name of N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid (CID 167662447) is N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid is C.CB(O)N[C@@H](CCN)C(=O)OC(C)(C)C.COc1cccc(COc2ccccc2C=O)c1.COc1cccc(COc2ccccc2CCCC[C@H](NB(C)O)C(=O)OC(C)(C)C)c1.

What is the InChIKey of N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid?

The InChIKey is SDHWHNCZENINIV-KVYBOQBTSA-N. The full InChI is InChI=1S/C25H36BNO5.C15H14O3.C9H21BN2O3.CH4/c1-25(2,3)32-24(28)22(27-26(4)29)15-8-6-12-20-13-7-9-16-23(20)31-18-19-11-10-14-21(17-19)30-5;1-17-14-7-4-5-12(9-14)11-18-15-8-3-2-6-13(15)10-16;1-9(2,3)15-8(13)7(5-6-11)12-10(4)14;/h7,9-11,13-14,16-17,22,27,29H,6,8,12,15,18H2,1-5H3;2-10H,11H2,1H3;7,12,14H,5-6,11H2,1-4H3;1H4/t22-;;7-;/m0.0./s1.

What are the key properties of N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid?

N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid has a molecular weight of 915.78 g/mol, XLogP of 7.87, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylboronamidic acid;methane;2-[(3-methoxyphenyl)methoxy]benzaldehyde;N-[(2S)-6-[2-[(3-methoxyphenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 167662447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).