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

C27H36F3N3O4S2 — CID 16661529

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

(2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 16661529) has the molecular formula C27H36F3N3O4S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 16661529
• Molecular Formula: C27H36F3N3O4S2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.21
• IUPAC Name: (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CSCC[C@H](N)C(=O)N(C)C(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H36F3N3O4S2/c1-17(2)16-23(26(35)33(3)25(34)22(31)14-15-38-4)32-24(27(28,29)30)20-8-6-18(7-9-20)19-10-12-21(13-11-19)39(5,36)37/h6-13,17,22-24,32H,14-16,31H2,1-5H3/t22-,23-,24-/m0/s1
• InChIKey: NUVMTQMDYJNLMD-HJOGWXRNSA-N
• XLogP: 4.43
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 16661529) is (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

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

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

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

The InChIKey is NUVMTQMDYJNLMD-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H36F3N3O4S2/c1-17(2)16-23(26(35)33(3)25(34)22(31)14-15-38-4)32-24(27(28,29)30)20-8-6-18(7-9-20)19-10-12-21(13-11-19)39(5,36)37/h6-13,17,22-24,32H,14-16,31H2,1-5H3/t22-,23-,24-/m0/s1.

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

(2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 587.73 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 16661529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).