[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride

C32H33ClF2IN7O6S — CID 69325071

About [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride

[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride (PubChem CID 69325071) has the molecular formula C32H33ClF2IN7O6S and a molecular weight of 844.08 g/mol. Its IUPAC name is [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride.

Molecular Properties

• Compound Name: [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride
• PubChem CID: 69325071
• Molecular Formula: C32H33ClF2IN7O6S
• Molecular Weight: 844.08 g/mol
• Exact Mass: 843.09
• IUPAC Name: [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride
• SMILES: CNC(OC(C)=O)[C@@H]1CCC(=O)N1C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[I-]
• InChI: InChI=1S/C32H32F2N7O6S.ClH.HI/c1-19(30-38-26(14-48-30)22-6-4-21(13-35)5-7-22)32(45,24-12-23(33)8-9-25(24)34)15-40-17-39(16-37-40)18-46-31(44)41-27(10-11-28(41)43)29(36-3)47-20(2)42;;/h4-9,12,14,16-17,19,27,29,36,45H,10-11,15,18H2,1-3H3;2*1H/q+1;;/p-1/t19-,27-,29?,32+;;/m0../s1
• InChIKey: GELWGMVTMOMTMO-CKOUWFCRSA-M
• XLogP: 0.75
• TPSA: 163.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.08
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride?

The IUPAC name of [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride (CID 69325071) is [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride.

What is the SMILES notation for [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride?

The canonical SMILES for [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride is CNC(OC(C)=O)[C@@H]1CCC(=O)N1C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[I-].

What is the InChIKey of [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride?

The InChIKey is GELWGMVTMOMTMO-CKOUWFCRSA-M. The full InChI is InChI=1S/C32H32F2N7O6S.ClH.HI/c1-19(30-38-26(14-48-30)22-6-4-21(13-35)5-7-22)32(45,24-12-23(33)8-9-25(24)34)15-40-17-39(16-37-40)18-46-31(44)41-27(10-11-28(41)43)29(36-3)47-20(2)42;;/h4-9,12,14,16-17,19,27,29,36,45H,10-11,15,18H2,1-3H3;2*1H/q+1;;/p-1/t19-,27-,29?,32+;;/m0../s1.

What are the key properties of [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride?

[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride has a molecular weight of 844.08 g/mol, XLogP of 0.75, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl (2S)-2-[acetyloxy(methylamino)methyl]-5-oxopyrrolidine-1-carboxylate;iodide;hydrochloride is sourced from PubChem (CID 69325071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).