[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate

C36H36F2N7O5S+ — CID 171345727

IUPAC[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C36H36F2N7O5S/c1-23(34-42-31(19-51-34)26-11-9-25(16-39)10-12-26)36(48,29-15-28(37)13-14-30(29)38)20-45-22-44(21-41-45)24(2)50-35(47)43(4)32-8-6-5-7-27(32)18-49-33(46)17-40-3/h5-15,19,21-24,40,48H,17-18,20H2,1-4H3/q+1/t23-,24?,36-/m1/s1
InChIKeyGJOYFNXNKKKMOY-ULBHXTITSA-N
MW716.79 g/mol
LogP5.19
Rot. Bonds13

About [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate

[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate (PubChem CID 171345727) has the molecular formula C36H36F2N7O5S+ and a molecular weight of 716.79 g/mol. Its IUPAC name is [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate
PubChem CID171345727
Molecular FormulaC36H36F2N7O5S+
Molecular Weight716.79 g/mol
Exact Mass716.25
IUPAC Name[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1
InChIInChI=1S/C36H36F2N7O5S/c1-23(34-42-31(19-51-34)26-11-9-25(16-39)10-12-26)36(48,29-15-28(37)13-14-30(29)38)20-45-22-44(21-41-45)24(2)50-35(47)43(4)32-8-6-5-7-27(32)18-49-33(46)17-40-3/h5-15,19,21-24,40,48H,17-18,20H2,1-4H3/q+1/t23-,24?,36-/m1/s1
InChIKeyGJOYFNXNKKKMOY-ULBHXTITSA-N
XLogP5.19
TPSA146.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate (CID 171345727) is [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.
What is the InChIKey of [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate?
The InChIKey is GJOYFNXNKKKMOY-ULBHXTITSA-N. The full InChI is InChI=1S/C36H36F2N7O5S/c1-23(34-42-31(19-51-34)26-11-9-25(16-39)10-12-26)36(48,29-15-28(37)13-14-30(29)38)20-45-22-44(21-41-45)24(2)50-35(47)43(4)32-8-6-5-7-27(32)18-49-33(46)17-40-3/h5-15,19,21-24,40,48H,17-18,20H2,1-4H3/q+1/t23-,24?,36-/m1/s1.
What are the key properties of [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate?
[2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate has a molecular weight of 716.79 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-[(2R,3S)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 171345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).