(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C23H28F3N3O4S — CID 16661369

IUPAC(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIInChI=1S/C23H28F3N3O4S/c1-14(2)12-19(22(31)28-13-20(27)30)29-21(23(24,25)26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,14,19,21,29H,12-13H2,1-3H3,(H2,27,30)(H,28,31)/t19-,21-/m0/s1
InChIKeyYVDVDTCHSKTCEN-FPOVZHCZSA-N
MW499.56 g/mol
LogP2.97
Rot. Bonds10

About (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 16661369) has the molecular formula C23H28F3N3O4S and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID16661369
Molecular FormulaC23H28F3N3O4S
Molecular Weight499.56 g/mol
Exact Mass499.18
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIInChI=1S/C23H28F3N3O4S/c1-14(2)12-19(22(31)28-13-20(27)30)29-21(23(24,25)26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,14,19,21,29H,12-13H2,1-3H3,(H2,27,30)(H,28,31)/t19-,21-/m0/s1
InChIKeyYVDVDTCHSKTCEN-FPOVZHCZSA-N
XLogP2.97
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Odanacatib
CID 10152654
L-873724
CID 9913088
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(methylsulfanyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 10173731
(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-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide
CID 11670661
(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-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633341

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 16661369) is (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is YVDVDTCHSKTCEN-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28F3N3O4S/c1-14(2)12-19(22(31)28-13-20(27)30)29-21(23(24,25)26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,14,19,21,29H,12-13H2,1-3H3,(H2,27,30)(H,28,31)/t19-,21-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 499.56 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 16661369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).