(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C39H38F5N3O4 — CID 176789798

About (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789798) has the molecular formula C39H38F5N3O4 and a molecular weight of 707.74 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789798
• Molecular Formula: C39H38F5N3O4
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.28
• IUPAC Name: (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCc3ccccn3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C39H38F5N3O4/c1-6-9-25-17-27(36-23(4)15-28(40)16-24(36)5)18-30(37(25)41)32(20-35(49)50)46-38(51)33(14-22(2)3)47-21-26(11-12-29-10-7-8-13-45-29)31(19-34(47)48)39(42,43)44/h7-8,10,13,15-19,21-22,32-33H,11-12,14,20H2,1-5H3,(H,46,51)(H,49,50)/t32-,33-/m0/s1
• InChIKey: WRYXIFWFTGDXJI-LQJZCPKCSA-N
• XLogP: 7.90
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789798) is (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-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-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is CC#Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCc3ccccn3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is WRYXIFWFTGDXJI-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H38F5N3O4/c1-6-9-25-17-27(36-23(4)15-28(40)16-24(36)5)18-30(37(25)41)32(20-35(49)50)46-38(51)33(14-22(2)3)47-21-26(11-12-29-10-7-8-13-45-29)31(19-34(47)48)39(42,43)44/h7-8,10,13,15-19,21-22,32-33H,11-12,14,20H2,1-5H3,(H,46,51)(H,49,50)/t32-,33-/m0/s1.

What are the key properties of (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 707.74 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).