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

C33H33Cl4F2N3O4 — CID 145185629

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

(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (PubChem CID 145185629) has the molecular formula C33H33Cl4F2N3O4 and a molecular weight of 715.45 g/mol. Its IUPAC name is (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• PubChem CID: 145185629
• Molecular Formula: C33H33Cl4F2N3O4
• Molecular Weight: 715.45 g/mol
• Exact Mass: 713.12
• IUPAC Name: (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H33Cl4F2N3O4/c1-19(2)29(30(44)33(38,39)32(46)40-15-14-20-6-4-3-5-7-20)42-31(45)27(18-22-9-12-24(35)26(37)17-22)41-28(43)13-10-21-8-11-23(34)25(36)16-21/h3-9,11-12,16-17,19,27,29H,10,13-15,18H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)/t27?,29-/m0/s1
• InChIKey: VIIPAAYWPRUYOX-ACEFPKFPSA-N
• XLogP: 6.66
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.45
LogP ≤ 5	6.66
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-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The IUPAC name of (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (CID 145185629) is (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

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

The canonical SMILES for (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is CC(C)[C@H](NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1.

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

The InChIKey is VIIPAAYWPRUYOX-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H33Cl4F2N3O4/c1-19(2)29(30(44)33(38,39)32(46)40-15-14-20-6-4-3-5-7-20)42-31(45)27(18-22-9-12-24(35)26(37)17-22)41-28(43)13-10-21-8-11-23(34)25(36)16-21/h3-9,11-12,16-17,19,27,29H,10,13-15,18H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)/t27?,29-/m0/s1.

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

(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide has a molecular weight of 715.45 g/mol, XLogP of 6.66, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 145185629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).