2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride

C39H43FN4O8S2 — CID 71566055

About 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride

2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride (PubChem CID 71566055) has the molecular formula C39H43FN4O8S2 and a molecular weight of 778.93 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride
• PubChem CID: 71566055
• Molecular Formula: C39H43FN4O8S2
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.25
• IUPAC Name: 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride
• SMILES: CN(CCCn1c(=O)oc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(c2ccsc2C(O)(C(=O)O)c2cccs2)CC1.F
• InChI: InChI=1S/C39H42N4O8S2.FH/c1-42(25-8-6-24(7-9-25)26-15-19-53-36(26)39(50,37(47)48)33-4-2-18-52-33)16-3-17-43-29-12-5-23(20-32(29)51-38(43)49)21-40-22-31(45)27-10-13-30(44)35-28(27)11-14-34(46)41-35;/h2,4-5,10-15,18-20,24-25,31,40,44-45,50H,3,6-9,16-17,21-22H2,1H3,(H,41,46)(H,47,48);1H/t24?,25?,31-,39?;/m0./s1
• InChIKey: MNUXSIKYQPWXKV-CWCAWQIESA-N
• XLogP: 5.61
• TPSA: 181.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride?

The IUPAC name of 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride (CID 71566055) is 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride.

What is the SMILES notation for 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride?

The canonical SMILES for 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride is CN(CCCn1c(=O)oc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)C1CCC(c2ccsc2C(O)(C(=O)O)c2cccs2)CC1.F.

What is the InChIKey of 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride?

The InChIKey is MNUXSIKYQPWXKV-CWCAWQIESA-N. The full InChI is InChI=1S/C39H42N4O8S2.FH/c1-42(25-8-6-24(7-9-25)26-15-19-53-36(26)39(50,37(47)48)33-4-2-18-52-33)16-3-17-43-29-12-5-23(20-32(29)51-38(43)49)21-40-22-31(45)27-10-13-30(44)35-28(27)11-14-34(46)41-35;/h2,4-5,10-15,18-20,24-25,31,40,44-45,50H,3,6-9,16-17,21-22H2,1H3,(H,41,46)(H,47,48);1H/t24?,25?,31-,39?;/m0./s1.

What are the key properties of 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride?

2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride has a molecular weight of 778.93 g/mol, XLogP of 5.61, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[4-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl]thiophen-2-yl]-2-thiophen-2-ylacetic acid;hydrofluoride is sourced from PubChem (CID 71566055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).