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

C26H34F3N3O4S2 — CID 16661526

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

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 16661526) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 16661526
• Molecular Formula: C26H34F3N3O4S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
• InChI: InChI=1S/C26H34F3N3O4S2/c1-16(2)15-22(25(34)32-21(24(30)33)13-14-37-3)31-23(26(27,28)29)19-7-5-17(6-8-19)18-9-11-20(12-10-18)38(4,35)36/h5-12,16,21-23,31H,13-15H2,1-4H3,(H2,30,33)(H,32,34)/t21-,22-,23-/m0/s1
• InChIKey: WTCWDRYXEBABLL-VABKMULXSA-N
• XLogP: 4.09
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 16661526) is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is WTCWDRYXEBABLL-VABKMULXSA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-16(2)15-22(25(34)32-21(24(30)33)13-14-37-3)31-23(26(27,28)29)19-7-5-17(6-8-19)18-9-11-20(12-10-18)38(4,35)36/h5-12,16,21-23,31H,13-15H2,1-4H3,(H2,30,33)(H,32,34)/t21-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 573.70 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 16661526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).