(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C37H44F5N3O5 — CID 176789506

About (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789506) has the molecular formula C37H44F5N3O5 and a molecular weight of 705.77 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789506
• Molecular Formula: C37H44F5N3O5
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.32
• IUPAC Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCCOCC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C37H44F5N3O5/c1-21(2)13-31(45-20-25(29(18-32(45)46)37(40,41)42)7-9-44-8-6-11-50-12-10-44)36(49)43-30(19-33(47)48)28-17-26(14-24(5)35(28)39)34-22(3)15-27(38)16-23(34)4/h14-18,20-21,30-31H,6-13,19H2,1-5H3,(H,43,49)(H,47,48)/t30-,31-/m0/s1
• InChIKey: BZZMMBXEACOWJM-CONSDPRKSA-N
• XLogP: 6.92
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789506) is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCCOCC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is BZZMMBXEACOWJM-CONSDPRKSA-N. The full InChI is InChI=1S/C37H44F5N3O5/c1-21(2)13-31(45-20-25(29(18-32(45)46)37(40,41)42)7-9-44-8-6-11-50-12-10-44)36(49)43-30(19-33(47)48)28-17-26(14-24(5)35(28)39)34-22(3)15-27(38)16-23(34)4/h14-18,20-21,30-31H,6-13,19H2,1-5H3,(H,43,49)(H,47,48)/t30-,31-/m0/s1.

What are the key properties of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 705.77 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).