4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[[3-[[[2-[[(1,1-dimethylethoxy)carbonyl]methylamino]acetyl]oxy]methyl]-2-pyridinyl]methylamino]carbonyl]oxy]ethyl]-, iodide (1:1)

Details

Stereochemistry	EPIMERIC
Molecular Formula	C40H43F2N8O7S.I
Molecular Weight	944.785
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[[3-[[[2-[[(1,1-dimethylethoxy)carbonyl]methylamino]acetyl]oxy]methyl]-2-pyridinyl]methylamino]carbonyl]oxy]ethyl]-, iodide (1:1)

Structure Search

SMILES

[I-].CC(OC(=O)N(C)C1=NC=CC=C1COC(=O)CN(C)C(=O)OC(C)(C)C)[N+]2=CN(C[C@@](O)([C@@H](C)C3=NC(=CS3)C4=CC=C(C=C4)C#N)C5=C(F)C=CC(F)=C5)N=C2

InChI

InChIKey=SMJKATJGIBGWSI-CYDMSEOTSA-M

InChI=1S/C40H43F2N8O7S.HI/c1-25(36-46-33(21-58-36)28-12-10-27(18-43)11-13-28)40(54,31-17-30(41)14-15-32(31)42)22-50-24-49(23-45-50)26(2)56-38(53)48(7)35-29(9-8-16-44-35)20-55-34(51)19-47(6)37(52)57-39(3,4)5;/h8-17,21,23-26,54H,19-20,22H2,1-7H3;1H/q+1;/p-1/t25-,26?,40+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C40H43F2N8O7S
Molecular Weight	817.881
Charge	1
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	I
Molecular Weight	126.90447
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 20:56:38 GMT 2025` Edited by `admin` on `Wed Apr 02 20:56:38 GMT 2025`
Record UNII	UJZ6MUY2RP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Glycine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, iodide

Preferred Name

English

4H-1,2,4-Triazolium, 1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-[[[[3-[[[2-[[(1,1-dimethylethoxy)carbonyl]methylamino]acetyl]oxy]methyl]-2-pyridinyl]methylamino]carbonyl]oxy]ethyl]-, iodide (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

UJZ6MUY2RP

Created by admin on Wed Apr 02 20:56:38 GMT 2025 , Edited by admin on Wed Apr 02 20:56:38 GMT 2025

PRIMARY

CAS

338990-64-0

Created by admin on Wed Apr 02 20:56:38 GMT 2025 , Edited by admin on Wed Apr 02 20:56:38 GMT 2025

PRIMARY

PUBCHEM

11228438

Created by admin on Wed Apr 02 20:56:38 GMT 2025 , Edited by admin on Wed Apr 02 20:56:38 GMT 2025

PRIMARY

Related Record Type Details


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Glycine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester

PARENT -> SALT/SOLVATE

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