[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]pyridin-3-yl]methyl 2-(methylamino)acetate;chloride;hydrochloride

Details

Stereochemistry	EPIMERIC
Molecular Formula	C35H35F2N8O5S.Cl.ClH
Molecular Weight	789.679
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure 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]pyridin-3-yl]methyl 2-(methylamino)acetate;chloride;hydrochloride

Structure Search

SMILES

Cl.[Cl-].CNCC(=O)OCC1=CC=CN=C1N(C)C(=O)OC(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=QELOMWCWBPJMAS-VTRJISHNSA-M

InChI=1S/C35H35F2N8O5S.2ClH/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;;/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;2*1H/q+1;;/p-1/t22-,23?,35-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C35H34F2N8O5S
Molecular Weight	716.757
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:34:37 GMT 2025` Edited by `admin` on `Wed Apr 02 19:34:37 GMT 2025`
Record UNII	3SL4Y2U3L2
Record Status	`Validated (UNII)`
Record Version

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[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]pyridin-3-yl]methyl 2-(methylamino)acetate;chloride;hydrochloride

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FDA UNII

3SL4Y2U3L2

Created by admin on Wed Apr 02 19:34:37 GMT 2025 , Edited by admin on Wed Apr 02 19:34:37 GMT 2025

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PUBCHEM

11549572

Created by admin on Wed Apr 02 19:34:37 GMT 2025 , Edited by admin on Wed Apr 02 19:34:37 GMT 2025

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Related Record Type Details


					B87BK7DRB7

[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]pyridin-3-yl]methyl 2-(methylamino)acetate

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