(2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

C35H35F6NO5 — CID 58598356

About (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 58598356) has the molecular formula C35H35F6NO5 and a molecular weight of 663.66 g/mol. Its IUPAC name is (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 58598356
• Molecular Formula: C35H35F6NO5
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.24
• IUPAC Name: (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1
• InChI: InChI=1S/C35H35F6NO5/c1-5-32(6-2,26-13-12-25(22(3)18-26)16-17-33(46,34(36,37)38)35(39,40)41)27-14-15-29(23(4)19-27)47-21-30(43)42-28(31(44)45)20-24-10-8-7-9-11-24/h7-15,18-19,28,46H,5-6,20-21H2,1-4H3,(H,42,43)(H,44,45)/t28-/m0/s1
• InChIKey: GCVGAVTZWHDJLE-NDEPHWFRSA-N
• XLogP: 6.81
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (CID 58598356) is (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is GCVGAVTZWHDJLE-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35F6NO5/c1-5-32(6-2,26-13-12-25(22(3)18-26)16-17-33(46,34(36,37)38)35(39,40)41)27-14-15-29(23(4)19-27)47-21-30(43)42-28(31(44)45)20-24-10-8-7-9-11-24/h7-15,18-19,28,46H,5-6,20-21H2,1-4H3,(H,42,43)(H,44,45)/t28-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 663.66 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).