[2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

C35H34Cl3F2N7O5S — CID 173154194

About [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

[2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (PubChem CID 173154194) has the molecular formula C35H34Cl3F2N7O5S and a molecular weight of 809.12 g/mol. Its IUPAC name is [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.

Molecular Properties

• Compound Name: [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
• PubChem CID: 173154194
• Molecular Formula: C35H34Cl3F2N7O5S
• Molecular Weight: 809.12 g/mol
• Exact Mass: 807.14
• IUPAC Name: [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
• SMILES: CNCC(=O)OCc1c(Cl)cccc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1.Cl.[Cl-]
• InChI: InChI=1S/C35H32ClF2N7O5S.2ClH/c1-22(33-43-31(18-51-33)24-8-6-23(15-39)7-9-24)35(48,27-14-25(37)10-11-29(27)38)19-45(21-41-20-42-45)12-13-49-34(47)44-30-5-3-4-28(36)26(30)17-50-32(46)16-40-2;;/h3-11,14,18,20-22,40,48H,12-13,16-17,19H2,1-2H3;2*1H/t22-,35+,45?;;/m0../s1
• InChIKey: MYVQYTHMJCQZHO-LYIWNRNGSA-N
• XLogP: 3.34
• TPSA: 158.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.12
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The IUPAC name of [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (CID 173154194) is [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.

What is the SMILES notation for [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The canonical SMILES for [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is CNCC(=O)OCc1c(Cl)cccc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1.Cl.[Cl-].

What is the InChIKey of [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

The InChIKey is MYVQYTHMJCQZHO-LYIWNRNGSA-N. The full InChI is InChI=1S/C35H32ClF2N7O5S.2ClH/c1-22(33-43-31(18-51-33)24-8-6-23(15-39)7-9-24)35(48,27-14-25(37)10-11-29(27)38)19-45(21-41-20-42-45)12-13-49-34(47)44-30-5-3-4-28(36)26(30)17-50-32(46)16-40-2;;/h3-11,14,18,20-22,40,48H,12-13,16-17,19H2,1-2H3;2*1H/t22-,35+,45?;;/m0../s1.

What are the key properties of [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?

[2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride has a molecular weight of 809.12 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is sourced from PubChem (CID 173154194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).