N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid

C31H49BN4O2Si — CID 59518837

About N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid

N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid (PubChem CID 59518837) has the molecular formula C31H49BN4O2Si and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid
• PubChem CID: 59518837
• Molecular Formula: C31H49BN4O2Si
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.37
• IUPAC Name: N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid
• SMILES: CB(O)N[C@@H](CN[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H49BN4O2Si/c1-30(2,3)28(33-20-26(35-32(7)37)23-38-39(8,9)31(4,5)6)29-34-27(25-18-14-11-15-19-25)22-36(29)21-24-16-12-10-13-17-24/h10-19,22,26,28,33,35,37H,20-21,23H2,1-9H3/t26-,28-/m0/s1
• InChIKey: GCOAWRXWCJBYJF-XCZPVHLTSA-N
• XLogP: 6.37
• TPSA: 71.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid?

The IUPAC name of N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid (CID 59518837) is N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid is CB(O)N[C@@H](CN[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid?

The InChIKey is GCOAWRXWCJBYJF-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H49BN4O2Si/c1-30(2,3)28(33-20-26(35-32(7)37)23-38-39(8,9)31(4,5)6)29-34-27(25-18-14-11-15-19-25)22-36(29)21-24-16-12-10-13-17-24/h10-19,22,26,28,33,35,37H,20-21,23H2,1-9H3/t26-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid?

N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid has a molecular weight of 548.66 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 59518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).