2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C39H44N4O8S2 — CID 118638351

About 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 118638351) has the molecular formula C39H44N4O8S2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• PubChem CID: 118638351
• Molecular Formula: C39H44N4O8S2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.26
• IUPAC Name: 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• SMILES: CN(CCNC(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C39H44N4O8S2/c1-43(26-8-12-28(13-9-26)51-39(38(48)49,33-4-2-20-52-33)34-5-3-21-53-34)19-18-41-36(47)24-50-27-10-6-25(7-11-27)22-40-23-32(45)29-14-16-31(44)37-30(29)15-17-35(46)42-37/h2-7,10-11,14-17,20-21,26,28,32,40,44-45H,8-9,12-13,18-19,22-24H2,1H3,(H,41,47)(H,42,46)(H,48,49)/t26?,28?,32-/m0/s1
• InChIKey: RFYJQMWUGLQZDF-NPBLMPEASA-N
• XLogP: 4.96
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 118638351) is 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

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

The canonical SMILES for 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CN(CCNC(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1.

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

The InChIKey is RFYJQMWUGLQZDF-NPBLMPEASA-N. The full InChI is InChI=1S/C39H44N4O8S2/c1-43(26-8-12-28(13-9-26)51-39(38(48)49,33-4-2-20-52-33)34-5-3-21-53-34)19-18-41-36(47)24-50-27-10-6-25(7-11-27)22-40-23-32(45)29-14-16-31(44)37-30(29)15-17-35(46)42-37/h2-7,10-11,14-17,20-21,26,28,32,40,44-45H,8-9,12-13,18-19,22-24H2,1H3,(H,41,47)(H,42,46)(H,48,49)/t26?,28?,32-/m0/s1.

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

2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 760.94 g/mol, XLogP of 4.96, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 118638351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).