2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C31H46FN3O6SSi — CID 175572781

About 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175572781) has the molecular formula C31H46FN3O6SSi and a molecular weight of 635.88 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175572781
• Molecular Formula: C31H46FN3O6SSi
• Molecular Weight: 635.88 g/mol
• Exact Mass: 635.29
• IUPAC Name: 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCC#Cc1ccc(OCCCc2sc(NCCCCO[Si](C)(C)C(C)(C)C)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C31H46FN3O6SSi/c1-30(2,3)41-29(38)34-18-11-13-22-15-16-24(23(32)21-22)39-19-12-14-25-26(27(36)37)35-28(42-25)33-17-9-10-20-40-43(7,8)31(4,5)6/h15-16,21H,9-10,12,14,17-20H2,1-8H3,(H,33,35)(H,34,38)(H,36,37)
• InChIKey: HJTICUAIGLKZCF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 119.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 175572781) is 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCC#Cc1ccc(OCCCc2sc(NCCCCO[Si](C)(C)C(C)(C)C)nc2C(=O)O)c(F)c1.

What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HJTICUAIGLKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN3O6SSi/c1-30(2,3)41-29(38)34-18-11-13-22-15-16-24(23(32)21-22)39-19-12-14-25-26(27(36)37)35-28(42-25)33-17-9-10-20-40-43(7,8)31(4,5)6/h15-16,21H,9-10,12,14,17-20H2,1-8H3,(H,33,35)(H,34,38)(H,36,37).

What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 635.88 g/mol, XLogP of 7.08, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175572781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).