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

C38H41F6N3O5 — CID 176789047

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

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 176789047) has the molecular formula C38H41F6N3O5 and a molecular weight of 733.75 g/mol. Its IUPAC name is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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: 176789047
• Molecular Formula: C38H41F6N3O5
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.30
• IUPAC Name: (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: C#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCCOCC3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C38H41F6N3O5/c1-6-24-17-28(40)35(36(41)34(24)33-22(4)15-26(39)16-23(33)5)29(19-32(49)50)45-37(51)30(14-21(2)3)47-20-25(27(18-31(47)48)38(42,43)44)8-10-46-9-7-12-52-13-11-46/h1,15-18,20-21,29-30H,7-14,19H2,2-5H3,(H,45,51)(H,49,50)/t29-,30+/m1/s1
• InChIKey: AKGDLBSLOTXYHE-IHLOFXLRSA-N
• XLogP: 6.73
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789047) is (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[5-[2-(1,4-oxazepan-4-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is C#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCCOCC3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

What is the InChIKey of (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 AKGDLBSLOTXYHE-IHLOFXLRSA-N. The full InChI is InChI=1S/C38H41F6N3O5/c1-6-24-17-28(40)35(36(41)34(24)33-22(4)15-26(39)16-23(33)5)29(19-32(49)50)45-37(51)30(14-21(2)3)47-20-25(27(18-31(47)48)38(42,43)44)8-10-46-9-7-12-52-13-11-46/h1,15-18,20-21,29-30H,7-14,19H2,2-5H3,(H,45,51)(H,49,50)/t29-,30+/m1/s1.

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

(3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 733.75 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-ethynyl-2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)phenyl]-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 176789047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).