benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

C38H50F2N4O3Si — CID 59518828

About benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (PubChem CID 59518828) has the molecular formula C38H50F2N4O3Si and a molecular weight of 676.93 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
• PubChem CID: 59518828
• Molecular Formula: C38H50F2N4O3Si
• Molecular Weight: 676.93 g/mol
• Exact Mass: 676.36
• IUPAC Name: benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
• SMILES: CC(C)(C)[C@@H](NC[C@@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C38H50F2N4O3Si/c1-37(2,3)34(35-43-33(31-21-29(39)19-20-32(31)40)25-44(35)24-27-15-11-9-12-16-27)41-22-30(47-48(7,8)38(4,5)6)23-42-36(45)46-26-28-17-13-10-14-18-28/h9-21,25,30,34,41H,22-24,26H2,1-8H3,(H,42,45)/t30-,34-/m0/s1
• InChIKey: GIPIIOKXBIFKTP-NHZFLZHXSA-N
• XLogP: 8.87
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.93
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
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 benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (CID 59518828) is benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is CC(C)(C)[C@@H](NC[C@@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The InChIKey is GIPIIOKXBIFKTP-NHZFLZHXSA-N. The full InChI is InChI=1S/C38H50F2N4O3Si/c1-37(2,3)34(35-43-33(31-21-29(39)19-20-32(31)40)25-44(35)24-27-15-11-9-12-16-27)41-22-30(47-48(7,8)38(4,5)6)23-42-36(45)46-26-28-17-13-10-14-18-28/h9-21,25,30,34,41H,22-24,26H2,1-8H3,(H,42,45)/t30-,34-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate has a molecular weight of 676.93 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is sourced from PubChem (CID 59518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).