(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C26H26Cl2F5N3O4 — CID 122689577

About (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 122689577) has the molecular formula C26H26Cl2F5N3O4 and a molecular weight of 610.41 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 122689577
• Molecular Formula: C26H26Cl2F5N3O4
• Molecular Weight: 610.41 g/mol
• Exact Mass: 609.12
• IUPAC Name: (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C26H26Cl2F5N3O4/c1-14(2)20(22(38)26(32,33)24(40)34-13-25(29,30)31)36-23(39)21(16-6-4-3-5-7-16)35-19(37)11-9-15-8-10-17(27)18(28)12-15/h3-8,10,12,14,20-21H,9,11,13H2,1-2H3,(H,34,40)(H,35,37)(H,36,39)/t20-,21-/m0/s1
• InChIKey: QNUPMTPXSSVWMV-SFTDATJTSA-N
• XLogP: 4.81
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.41
LogP ≤ 5	4.81
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-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 122689577) is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.

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

The InChIKey is QNUPMTPXSSVWMV-SFTDATJTSA-N. The full InChI is InChI=1S/C26H26Cl2F5N3O4/c1-14(2)20(22(38)26(32,33)24(40)34-13-25(29,30)31)36-23(39)21(16-6-4-3-5-7-16)35-19(37)11-9-15-8-10-17(27)18(28)12-15/h3-8,10,12,14,20-21H,9,11,13H2,1-2H3,(H,34,40)(H,35,37)(H,36,39)/t20-,21-/m0/s1.

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

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 610.41 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 122689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).