[2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium

C67H90FN8O10S3Si2+ — CID 155593195

About [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium

[2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium (PubChem CID 155593195) has the molecular formula C67H90FN8O10S3Si2+ and a molecular weight of 1338.87 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 155593195
• Molecular Formula: C67H90FN8O10S3Si2+
• Molecular Weight: 1338.87 g/mol
• Exact Mass: 1337.55
• IUPAC Name: [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium
• SMILES: COC(=O)c1nc(N(CCCC(C[N+](C)(C)CCCS(=O)(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C67H89FN8O10S3Si2/c1-49-45-59(71-72-61(49)70-64-75(48-83-42-44-90(12,13)14)55-33-21-22-34-57(55)87-64)74(63-69-60(62(77)82-11)58(88-63)35-25-41-84-56-37-36-50(46-54(56)68)27-23-38-73(8)65(78)85-66(2,3)4)39-24-28-51(47-76(9,10)40-26-43-89(79,80)81)86-91(67(5,6)7,52-29-17-15-18-30-52)53-31-19-16-20-32-53/h15-22,29-34,36-37,45-46,51H,24-26,28,35,38-44,47-48H2,1-14H3/p+1/b70-64-
• InChIKey: PCIYITWYKYHUGM-HFLSDMFNSA-O
• XLogP: 12.18
• TPSA: 197.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.87
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium (CID 155593195) is [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium is COC(=O)c1nc(N(CCCC(C[N+](C)(C)CCCS(=O)(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium?

The InChIKey is PCIYITWYKYHUGM-HFLSDMFNSA-O. The full InChI is InChI=1S/C67H89FN8O10S3Si2/c1-49-45-59(71-72-61(49)70-64-75(48-83-42-44-90(12,13)14)55-33-21-22-34-57(55)87-64)74(63-69-60(62(77)82-11)58(88-63)35-25-41-84-56-37-36-50(46-54(56)68)27-23-38-73(8)65(78)85-66(2,3)4)39-24-28-51(47-76(9,10)40-26-43-89(79,80)81)86-91(67(5,6)7,52-29-17-15-18-30-52)53-31-19-16-20-32-53/h15-22,29-34,36-37,45-46,51H,24-26,28,35,38-44,47-48H2,1-14H3/p+1/b70-64-.

What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium?

[2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 1338.87 g/mol, XLogP of 12.18, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[tert-butyl(diphenyl)silyl]oxy-5-[[5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-4-methoxycarbonyl-1,3-thiazol-2-yl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]pentyl]-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 155593195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).