N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide

C28H44N2O5SSi — CID 59692182

About N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 59692182) has the molecular formula C28H44N2O5SSi and a molecular weight of 548.82 g/mol. Its IUPAC name is N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
• PubChem CID: 59692182
• Molecular Formula: C28H44N2O5SSi
• Molecular Weight: 548.82 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
• SMILES: CC(=O)Cc1ccc(CC(C)(C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
• InChI: InChI=1S/C28H44N2O5SSi/c1-20(31)16-21-10-12-22(13-11-21)18-28(5,6)29-19-26(35-37(8,9)27(2,3)4)23-14-15-25(32)24(17-23)30-36(7,33)34/h10-15,17,26,29-30,32H,16,18-19H2,1-9H3/t26-/m1/s1
• InChIKey: PWAMWEYHXBQUBM-AREMUKBSSA-N
• XLogP: 5.57
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide (CID 59692182) is N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide is CC(=O)Cc1ccc(CC(C)(C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.

What is the InChIKey of N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?

The InChIKey is PWAMWEYHXBQUBM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H44N2O5SSi/c1-20(31)16-21-10-12-22(13-11-21)18-28(5,6)29-19-26(35-37(8,9)27(2,3)4)23-14-15-25(32)24(17-23)30-36(7,33)34/h10-15,17,26,29-30,32H,16,18-19H2,1-9H3/t26-/m1/s1.

What are the key properties of N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?

N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 548.82 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 59692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).