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

C29H30F3N3O3S — CID 23648308

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide (PubChem CID 23648308) has the molecular formula C29H30F3N3O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide
• PubChem CID: 23648308
• Molecular Formula: C29H30F3N3O3S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.20
• IUPAC Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C29H30F3N3O3S/c1-19(2)18-26(28(36)34-17-16-33)35-27(29(30,31)32)24-10-8-22(9-11-24)20-4-6-21(7-5-20)23-12-14-25(15-13-23)39(3,37)38/h4-15,19,26-27,35H,17-18H2,1-3H3,(H,34,36)/t26-,27-/m0/s1
• InChIKey: GBMRHPFMWMDHIG-SVBPBHIXSA-N
• XLogP: 5.67
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide (CID 23648308) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N.

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

The InChIKey is GBMRHPFMWMDHIG-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H30F3N3O3S/c1-19(2)18-26(28(36)34-17-16-33)35-27(29(30,31)32)24-10-8-22(9-11-24)20-4-6-21(7-5-20)23-12-14-25(15-13-23)39(3,37)38/h4-15,19,26-27,35H,17-18H2,1-3H3,(H,34,36)/t26-,27-/m0/s1.

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 557.64 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylphenyl)phenyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 23648308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).