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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C26H33FN4O3S.H2O
Molecular Weight 1019.273
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LCL-161 HEMIHYDRATE

SMILES

O.CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC=C(F)C=C4.CN[C@@H](C)C(=O)N[C@@H](C5CCCCC5)C(=O)N6CCC[C@H]6C7=NC(=CS7)C(=O)C8=CC=C(F)C=C8

InChI

InChIKey=XRUNRQMZUXENTM-FKTCFRFMSA-N
InChI=1S/2C26H33FN4O3S.H2O/c2*1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18;/h2*10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33);1H2/t2*16-,21-,22-;/m00./s1

HIDE SMILES / InChI

Molecular Formula C26H33FN4O3S
Molecular Weight 500.629
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
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 Sat Dec 16 13:19:09 UTC 2023
Edited
by admin
on Sat Dec 16 13:19:09 UTC 2023
Record UNII
YM7FH0V7ZO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
LCL-161 HEMIHYDRATE
Common Name English
PROPANAMIDE, N-((1S)-1-CYCLOHEXYL-2-((2S)-2-(4-(4-FLUOROBENZOYL)-2-THIAZOLYL)-1-PYRROLIDINYL)-2-OXOETHYL)-2-(METHYLAMINO)-, HYDRATE (2:1), (2S)-
Systematic Name English
NVP-LCL 161 HEMIHYDRATE
Code English
Code System Code Type Description
FDA UNII
YM7FH0V7ZO
Created by admin on Sat Dec 16 13:19:10 UTC 2023 , Edited by admin on Sat Dec 16 13:19:10 UTC 2023
PRIMARY
PUBCHEM
137528282
Created by admin on Sat Dec 16 13:19:10 UTC 2023 , Edited by admin on Sat Dec 16 13:19:10 UTC 2023
PRIMARY
CAS
1263876-34-1
Created by admin on Sat Dec 16 13:19:10 UTC 2023 , Edited by admin on Sat Dec 16 13:19:10 UTC 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE
PARENT -> SALT/SOLVATE
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ACTIVE MOIETY