[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate

C36H37F2N8O5S+ — CID 90985498

IUPAC[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate
SMILESCC(=O)OCC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)C
InChIInChI=1S/C36H36F2N8O5S/c1-23(34-43-31(19-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-27(37)11-12-30(29)38)20-46(22-40-21-42-46)14-15-50-35(48)44-33-28(6-5-13-41-33)32(45(3)4)18-51-24(2)47/h5-13,16,19,21-23,32,49H,14-15,18,20H2,1-4H3/p+1/t23-,32?,36+,46?/m0/s1
InChIKeyGPPITDIOZRLAEK-QEGPHKDSSA-O
MW731.81 g/mol
LogP5.56
Rot. Bonds14

About [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate

[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate (PubChem CID 90985498) has the molecular formula C36H37F2N8O5S+ and a molecular weight of 731.81 g/mol. Its IUPAC name is [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate.

Molecular Properties

Compound Name[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate
PubChem CID90985498
Molecular FormulaC36H37F2N8O5S+
Molecular Weight731.81 g/mol
Exact Mass731.26
IUPAC Name[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate
SMILESCC(=O)OCC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)C
InChIInChI=1S/C36H36F2N8O5S/c1-23(34-43-31(19-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-27(37)11-12-30(29)38)20-46(22-40-21-42-46)14-15-50-35(48)44-33-28(6-5-13-41-33)32(45(3)4)18-51-24(2)47/h5-13,16,19,21-23,32,49H,14-15,18,20H2,1-4H3/p+1/t23-,32?,36+,46?/m0/s1
InChIKeyGPPITDIOZRLAEK-QEGPHKDSSA-O
XLogP5.56
TPSA162.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate?
The IUPAC name of [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate (CID 90985498) is [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate.
What is the SMILES notation for [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate?
The canonical SMILES for [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate is CC(=O)OCC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)C.
What is the InChIKey of [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate?
The InChIKey is GPPITDIOZRLAEK-QEGPHKDSSA-O. The full InChI is InChI=1S/C36H36F2N8O5S/c1-23(34-43-31(19-52-34)26-9-7-25(17-39)8-10-26)36(49,29-16-27(37)11-12-30(29)38)20-46(22-40-21-42-46)14-15-50-35(48)44-33-28(6-5-13-41-33)32(45(3)4)18-51-24(2)47/h5-13,16,19,21-23,32,49H,14-15,18,20H2,1-4H3/p+1/t23-,32?,36+,46?/m0/s1.
What are the key properties of [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate?
[2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate has a molecular weight of 731.81 g/mol, XLogP of 5.56, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[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]-3-pyridinyl]-2-(dimethylamino)ethyl] acetate is sourced from PubChem (CID 90985498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).