[7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)

C44H44F6N4O11S3 — CID 126483923

About [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)

[7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 126483923) has the molecular formula C44H44F6N4O11S3 and a molecular weight of 1015.04 g/mol. Its IUPAC name is [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 126483923
• Molecular Formula: C44H44F6N4O11S3
• Molecular Weight: 1015.04 g/mol
• Exact Mass: 1014.21
• IUPAC Name: [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(OC1CC2(CCN(CCCn3c(=O)sc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)CC2)C1)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C40H42N4O7S3.2C2HF3O2/c45-30-10-7-27(28-8-11-35(47)42-36(28)30)31(46)24-41-23-25-6-9-29-32(20-25)54-38(49)44(29)15-3-14-43-16-12-39(13-17-43)21-26(22-39)51-37(48)40(50,33-4-1-18-52-33)34-5-2-19-53-34;2*3-2(4,5)1(6)7/h1-2,4-11,18-20,26,31,41,45-46,50H,3,12-17,21-24H2,(H,42,47);2*(H,6,7)/t31-;;/m0../s1
• InChIKey: GJZQCLYAZWOENX-ATQCJDTDSA-N
• XLogP: 6.94
• TPSA: 231.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.04
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid) (CID 126483923) is [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(OC1CC2(CCN(CCCn3c(=O)sc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)CC2)C1)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GJZQCLYAZWOENX-ATQCJDTDSA-N. The full InChI is InChI=1S/C40H42N4O7S3.2C2HF3O2/c45-30-10-7-27(28-8-11-35(47)42-36(28)30)31(46)24-41-23-25-6-9-29-32(20-25)54-38(49)44(29)15-3-14-43-16-12-39(13-17-43)21-26(22-39)51-37(48)40(50,33-4-1-18-52-33)34-5-2-19-53-34;2*3-2(4,5)1(6)7/h1-2,4-11,18-20,26,31,41,45-46,50H,3,12-17,21-24H2,(H,42,47);2*(H,6,7)/t31-;;/m0../s1.

What are the key properties of [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)?

[7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1015.04 g/mol, XLogP of 6.94, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 126483923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).