[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride

C37H39ClF2IN7O7S — CID 87991991

IUPAC[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride
SMILESCOc1cc(COC(=O)CN(C)C)c(NC(=O)Oc2nn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c[n+]2C)cc1OC.Cl.[I-]
InChIInChI=1S/C37H37F2N7O7S.ClH.HI/c1-22(34-41-30(19-54-34)24-9-7-23(16-40)8-10-24)37(49,27-14-26(38)11-12-28(27)39)20-46-21-45(4)35(43-46)53-36(48)42-29-15-32(51-6)31(50-5)13-25(29)18-52-33(47)17-44(2)3;;/h7-15,19,21-22,49H,17-18,20H2,1-6H3;2*1H/t22-,37+;;/m0../s1
InChIKeyPPHLFCGBUDUKRC-PHMITAHUSA-N
MW926.18 g/mol
LogP2.33
Rot. Bonds14

About [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride

[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride (PubChem CID 87991991) has the molecular formula C37H39ClF2IN7O7S and a molecular weight of 926.18 g/mol. Its IUPAC name is [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride.

Molecular Properties

Compound Name[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride
PubChem CID87991991
Molecular FormulaC37H39ClF2IN7O7S
Molecular Weight926.18 g/mol
Exact Mass925.13
IUPAC Name[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride
SMILESCOc1cc(COC(=O)CN(C)C)c(NC(=O)Oc2nn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c[n+]2C)cc1OC.Cl.[I-]
InChIInChI=1S/C37H37F2N7O7S.ClH.HI/c1-22(34-41-30(19-54-34)24-9-7-23(16-40)8-10-24)37(49,27-14-26(38)11-12-28(27)39)20-46-21-45(4)35(43-46)53-36(48)42-29-15-32(51-6)31(50-5)13-25(29)18-52-33(47)17-44(2)3;;/h7-15,19,21-22,49H,17-18,20H2,1-6H3;2*1H/t22-,37+;;/m0../s1
InChIKeyPPHLFCGBUDUKRC-PHMITAHUSA-N
XLogP2.33
TPSA164.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.18
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride?
The IUPAC name of [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride (CID 87991991) is [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride.
What is the SMILES notation for [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride?
The canonical SMILES for [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride is COc1cc(COC(=O)CN(C)C)c(NC(=O)Oc2nn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c[n+]2C)cc1OC.Cl.[I-].
What is the InChIKey of [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride?
The InChIKey is PPHLFCGBUDUKRC-PHMITAHUSA-N. The full InChI is InChI=1S/C37H37F2N7O7S.ClH.HI/c1-22(34-41-30(19-54-34)24-9-7-23(16-40)8-10-24)37(49,27-14-26(38)11-12-28(27)39)20-46-21-45(4)35(43-46)53-36(48)42-29-15-32(51-6)31(50-5)13-25(29)18-52-33(47)17-44(2)3;;/h7-15,19,21-22,49H,17-18,20H2,1-6H3;2*1H/t22-,37+;;/m0../s1.
What are the key properties of [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride?
[2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride has a molecular weight of 926.18 g/mol, XLogP of 2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]oxycarbonylamino]-4,5-dimethoxyphenyl]methyl 2-(dimethylamino)acetate;iodide;hydrochloride is sourced from PubChem (CID 87991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).