2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride

C39H44ClFN4O8S2 — CID 67145005

About 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride

2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride (PubChem CID 67145005) has the molecular formula C39H44ClFN4O8S2 and a molecular weight of 815.39 g/mol. Its IUPAC name is 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride
• PubChem CID: 67145005
• Molecular Formula: C39H44ClFN4O8S2
• Molecular Weight: 815.39 g/mol
• Exact Mass: 814.23
• IUPAC Name: 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride
• SMILES: COc1cc(NC(=O)CCN(C)C2CCC(OC(C(=O)O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.F
• InChI: InChI=1S/C39H43ClN4O8S2.FH/c1-44(24-7-9-25(10-8-24)52-39(38(49)50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37;/h3-6,11-14,17-20,24-25,31,41,45-46H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)(H,49,50);1H/t24?,25?,31-;/m0./s1
• InChIKey: OIZKNZRJYGRNSP-VVTRNGRFSA-N
• XLogP: 6.61
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.39
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride?

The IUPAC name of 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride (CID 67145005) is 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride.

What is the SMILES notation for 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride?

The canonical SMILES for 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride is COc1cc(NC(=O)CCN(C)C2CCC(OC(C(=O)O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.F.

What is the InChIKey of 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride?

The InChIKey is OIZKNZRJYGRNSP-VVTRNGRFSA-N. The full InChI is InChI=1S/C39H43ClN4O8S2.FH/c1-44(24-7-9-25(10-8-24)52-39(38(49)50,33-5-3-17-53-33)34-6-4-18-54-34)16-15-36(48)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)37-27(26)12-14-35(47)43-37;/h3-6,11-14,17-20,24-25,31,41,45-46H,7-10,15-16,21-22H2,1-2H3,(H,42,48)(H,43,47)(H,49,50);1H/t24?,25?,31-;/m0./s1.

What are the key properties of 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride?

2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride has a molecular weight of 815.39 g/mol, XLogP of 6.61, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride is sourced from PubChem (CID 67145005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).