[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium

C22H28F3N4O3S+ — CID 24916776

IUPAC[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium
SMILES[H]/N=C/CNC(=O)[C@H](CC(C)C)[NH2+][C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H27F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-11,14,19-20,26,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/b26-11+/t19-,20-/m0/s1
InChIKeyLUFZQYFBEDDLGO-ABLUHTHASA-O
MW485.55 g/mol
LogP2.35
Rot. Bonds10

About [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium

[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium (PubChem CID 24916776) has the molecular formula C22H28F3N4O3S+ and a molecular weight of 485.55 g/mol. Its IUPAC name is [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium
PubChem CID24916776
Molecular FormulaC22H28F3N4O3S+
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium
SMILES[H]/N=C/CNC(=O)[C@H](CC(C)C)[NH2+][C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H27F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-11,14,19-20,26,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/b26-11+/t19-,20-/m0/s1
InChIKeyLUFZQYFBEDDLGO-ABLUHTHASA-O
XLogP2.35
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

L-873724
CID 9913088
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
CID 10238903
Trifluoroethylamine inhibitor, 1
CID 11283555
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methanesulfonylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648303
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(4-methanesulfonylphenyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648308
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985701
(S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4''-methanesulfonyl-biphenyl-4-yl)-ethylamino]-pentanoic acid ((S)-benzyl-cyano-methyl)-amide
CID 15985754
(2S)-N-[(1S)-1-cyanoethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 44442257
(S)-N-(1-cyanocyclopropyl)-2-((S)-2,2-difluoro-1-(4''-(methylsulfonyl)biphenyl-4-yl)ethylamino)-4-methylpentanamide
CID 51003522
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590
(2S)-N-(cyanomethyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-methylpentanamide
CID 53320190

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium?
The IUPAC name of [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium (CID 24916776) is [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium.
What is the SMILES notation for [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium?
The canonical SMILES for [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium is [H]/N=C/CNC(=O)[C@H](CC(C)C)[NH2+][C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium?
The InChIKey is LUFZQYFBEDDLGO-ABLUHTHASA-O. The full InChI is InChI=1S/C22H27F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-11,14,19-20,26,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/p+1/b26-11+/t19-,20-/m0/s1.
What are the key properties of [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium?
[(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium has a molecular weight of 485.55 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-iminoethylamino)-4-methyl-1-oxopentan-2-yl]-[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]azanium is sourced from PubChem (CID 24916776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).