[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide

C36H41Cl2N3O7S — CID 159386386

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 159386386) has the molecular formula C36H41Cl2N3O7S and a molecular weight of 730.71 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide
• PubChem CID: 159386386
• Molecular Formula: C36H41Cl2N3O7S
• Molecular Weight: 730.71 g/mol
• Exact Mass: 729.20
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@@H]3CCCCN3C)c3ccccc3)s2)cc1OC.[OH-]
• InChI: InChI=1S/C36H39Cl2N3O6S.H2O/c1-41-16-8-7-11-25(41)22-46-36(43)34(23-9-5-4-6-10-23)40-19-26-13-15-33(48-26)35(42)47-31(18-27-28(37)20-39-21-29(27)38)24-12-14-30(44-2)32(17-24)45-3;/h4-6,9-10,12-15,17,20-21,25,31,34,40H,7-8,11,16,18-19,22H2,1-3H3;1H2/t25-,31-,34?;/m0./s1
• InChIKey: VVIXZXJTWUCTGL-SKVNVYPSSA-N
• XLogP: 6.71
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.71
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide (CID 159386386) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@@H]3CCCCN3C)c3ccccc3)s2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?

The InChIKey is VVIXZXJTWUCTGL-SKVNVYPSSA-N. The full InChI is InChI=1S/C36H39Cl2N3O6S.H2O/c1-41-16-8-7-11-25(41)22-46-36(43)34(23-9-5-4-6-10-23)40-19-26-13-15-33(48-26)35(42)47-31(18-27-28(37)20-39-21-29(27)38)24-12-14-30(44-2)32(17-24)45-3;/h4-6,9-10,12-15,17,20-21,25,31,34,40H,7-8,11,16,18-19,22H2,1-3H3;1H2/t25-,31-,34?;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 730.71 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 159386386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).