(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C33H33BrF5N3O4 — CID 146568808

About (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 146568808) has the molecular formula C33H33BrF5N3O4 and a molecular weight of 710.54 g/mol. Its IUPAC name is (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 146568808
• Molecular Formula: C33H33BrF5N3O4
• Molecular Weight: 710.54 g/mol
• Exact Mass: 709.16
• IUPAC Name: (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccc(Br)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C33H33BrF5N3O4/c1-20(2)28(29(44)33(38,39)31(46)40-19-32(35,36)37)42-30(45)26(17-21-9-5-3-6-10-21)41-27(43)18-25(22-11-7-4-8-12-22)23-13-15-24(34)16-14-23/h3-16,20,25-26,28H,17-19H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)/t25?,26?,28-/m0/s1
• InChIKey: PGQOGEBFXQIWIP-ZRZZZMTFSA-N
• XLogP: 5.72
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The IUPAC name of (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 146568808) is (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

What is the SMILES notation for (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The canonical SMILES for (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccc(Br)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.

What is the InChIKey of (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The InChIKey is PGQOGEBFXQIWIP-ZRZZZMTFSA-N. The full InChI is InChI=1S/C33H33BrF5N3O4/c1-20(2)28(29(44)33(38,39)31(46)40-19-32(35,36)37)42-30(45)26(17-21-9-5-3-6-10-21)41-27(43)18-25(22-11-7-4-8-12-22)23-13-15-24(34)16-14-23/h3-16,20,25-26,28H,17-19H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)/t25?,26?,28-/m0/s1.

What are the key properties of (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 710.54 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 146568808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).