[(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate

C22H44IN3O5SSi — CID 174156199

About [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate

[(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate (PubChem CID 174156199) has the molecular formula C22H44IN3O5SSi and a molecular weight of 617.67 g/mol. Its IUPAC name is [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate
• PubChem CID: 174156199
• Molecular Formula: C22H44IN3O5SSi
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.18
• IUPAC Name: [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate
• SMILES: CC(C)Oc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C[C@H](C)OS(C)(=O)=O)C(C)C)c1I
• InChI: InChI=1S/C22H44IN3O5SSi/c1-16(2)25(14-18(5)31-32(9,27)28)15-19-20(23)21(30-17(3)4)24-26(19)12-13-29-33(10,11)22(6,7)8/h16-18H,12-15H2,1-11H3/t18-/m0/s1
• InChIKey: QLQFWTNHZMYOAI-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 82.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate?

The IUPAC name of [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate (CID 174156199) is [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate?

The canonical SMILES for [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate is CC(C)Oc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C[C@H](C)OS(C)(=O)=O)C(C)C)c1I.

What is the InChIKey of [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate?

The InChIKey is QLQFWTNHZMYOAI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H44IN3O5SSi/c1-16(2)25(14-18(5)31-32(9,27)28)15-19-20(23)21(30-17(3)4)24-26(19)12-13-29-33(10,11)22(6,7)8/h16-18H,12-15H2,1-11H3/t18-/m0/s1.

What are the key properties of [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate?

[(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate has a molecular weight of 617.67 g/mol, XLogP of 4.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 174156199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).