(3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C35H40F4N2O4 — CID 164800935

About (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 164800935) has the molecular formula C35H40F4N2O4 and a molecular weight of 628.71 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 164800935
• Molecular Formula: C35H40F4N2O4
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.29
• IUPAC Name: (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: Cc1cc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2c(F)c(F)cc(-c3c(C)cccc3C)c2F)cc1CCC1CC(F)C1
• InChI: InChI=1S/C35H40F4N2O4/c1-18(2)11-28(41-17-23(21(5)12-29(41)42)10-9-22-13-24(36)14-22)35(45)40-27(16-30(43)44)32-33(38)25(15-26(37)34(32)39)31-19(3)7-6-8-20(31)4/h6-8,12,15,17-18,22,24,27-28H,9-11,13-14,16H2,1-5H3,(H,40,45)(H,43,44)/t22?,24?,27-,28-/m0/s1
• InChIKey: GCVVVSMTHMPNMX-WSJITRDDSA-N
• XLogP: 7.46
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 164800935) is (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2c(F)c(F)cc(-c3c(C)cccc3C)c2F)cc1CCC1CC(F)C1.

What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is GCVVVSMTHMPNMX-WSJITRDDSA-N. The full InChI is InChI=1S/C35H40F4N2O4/c1-18(2)11-28(41-17-23(21(5)12-29(41)42)10-9-22-13-24(36)14-22)35(45)40-27(16-30(43)44)32-33(38)25(15-26(37)34(32)39)31-19(3)7-6-8-20(31)4/h6-8,12,15,17-18,22,24,27-28H,9-11,13-14,16H2,1-5H3,(H,40,45)(H,43,44)/t22?,24?,27-,28-/m0/s1.

What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

(3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 628.71 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2,6-dimethylphenyl)-2,5,6-trifluorophenyl]-3-[[(2S)-2-[5-[2-(3-fluorocyclobutyl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 164800935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).