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

C28H30Cl2F5N3O5 — CID 122689592

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

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 122689592) has the molecular formula C28H30Cl2F5N3O5 and a molecular weight of 654.46 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]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]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 122689592
• Molecular Formula: C28H30Cl2F5N3O5
• Molecular Weight: 654.46 g/mol
• Exact Mass: 653.15
• IUPAC Name: (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: COc1ccc(C[C@H](NC(=O)CCc2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C28H30Cl2F5N3O5/c1-15(2)23(24(40)28(34,35)26(42)36-14-27(31,32)33)38-25(41)21(13-17-4-8-18(43-3)9-5-17)37-22(39)11-7-16-6-10-19(29)20(30)12-16/h4-6,8-10,12,15,21,23H,7,11,13-14H2,1-3H3,(H,36,42)(H,37,39)(H,38,41)/t21-,23-/m0/s1
• InChIKey: YJDQIXGYBAWWQU-GMAHTHKFSA-N
• XLogP: 4.69
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.46
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-3-(4-methoxyphenyl)propanoyl]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]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 122689592) is (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]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]-3-(4-methoxyphenyl)propanoyl]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]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is COc1ccc(C[C@H](NC(=O)CCc2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.

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

The InChIKey is YJDQIXGYBAWWQU-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H30Cl2F5N3O5/c1-15(2)23(24(40)28(34,35)26(42)36-14-27(31,32)33)38-25(41)21(13-17-4-8-18(43-3)9-5-17)37-22(39)11-7-16-6-10-19(29)20(30)12-16/h4-6,8-10,12,15,21,23H,7,11,13-14H2,1-3H3,(H,36,42)(H,37,39)(H,38,41)/t21-,23-/m0/s1.

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

(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 654.46 g/mol, XLogP of 4.69, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 122689592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).