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

C39H43ClN4O9S2 — CID 121278862

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

2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 121278862) has the molecular formula C39H43ClN4O9S2 and a molecular weight of 811.38 g/mol. Its IUPAC name is 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• PubChem CID: 121278862
• Molecular Formula: C39H43ClN4O9S2
• Molecular Weight: 811.38 g/mol
• Exact Mass: 810.22
• IUPAC Name: 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• SMILES: COc1cc(NC(=O)OCCN(C)C2CCC(OC(C(=O)O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-39(37(48)49,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(50)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46H,7-10,15-16,21-22H2,1-2H3,(H,42,50)(H,43,47)(H,48,49)/t24?,25?,31-/m0/s1
• InChIKey: DRXRNAXHMYQYBI-DKVSQIIISA-N
• XLogP: 6.68
• TPSA: 182.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.38
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 121278862) is 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

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

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

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

The InChIKey is DRXRNAXHMYQYBI-DKVSQIIISA-N. The full InChI is InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-39(37(48)49,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(50)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46H,7-10,15-16,21-22H2,1-2H3,(H,42,50)(H,43,47)(H,48,49)/t24?,25?,31-/m0/s1.

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

2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 811.38 g/mol, XLogP of 6.68, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 121278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).