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

C24H30F3N3O4S — CID 16661368

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

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 16661368) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-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-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 16661368
• Molecular Formula: C24H30F3N3O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.19
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C24H30F3N3O4S/c1-14(2)13-20(23(32)29-15(3)22(28)31)30-21(24(25,26)27)18-7-5-16(6-8-18)17-9-11-19(12-10-17)35(4,33)34/h5-12,14-15,20-21,30H,13H2,1-4H3,(H2,28,31)(H,29,32)/t15-,20-,21-/m0/s1
• InChIKey: YQTOFIGPJMWJKX-JHVJFLLYSA-N
• XLogP: 3.35
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-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-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 16661368) is (2S)-N-[(2S)-1-amino-1-oxopropan-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-1-oxopropan-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-1-oxopropan-2-yl]-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)N[C@@H](C)C(N)=O.

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

The InChIKey is YQTOFIGPJMWJKX-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-14(2)13-20(23(32)29-15(3)22(28)31)30-21(24(25,26)27)18-7-5-16(6-8-18)17-9-11-19(12-10-17)35(4,33)34/h5-12,14-15,20-21,30H,13H2,1-4H3,(H2,28,31)(H,29,32)/t15-,20-,21-/m0/s1.

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

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 513.58 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 16661368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).