(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

C27H28Cl2F5N3O5 — CID 122689653

About (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide

(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 122689653) has the molecular formula C27H28Cl2F5N3O5 and a molecular weight of 640.43 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• PubChem CID: 122689653
• Molecular Formula: C27H28Cl2F5N3O5
• Molecular Weight: 640.43 g/mol
• Exact Mass: 639.13
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C27H28Cl2F5N3O5/c1-15(2)22(23(39)27(33,34)25(41)35-9-8-26(30,31)32)37-24(40)20(10-16-6-4-3-5-7-16)36-21(38)14-42-19-12-17(28)11-18(29)13-19/h3-7,11-13,15,20,22H,8-10,14H2,1-2H3,(H,35,41)(H,36,38)(H,37,40)/t20-,22-/m0/s1
• InChIKey: WREJIUJSTDFJAX-UNMCSNQZSA-N
• XLogP: 4.51
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.43
LogP ≤ 5	4.51
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-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (CID 122689653) is (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)C(=O)NCCC(F)(F)F.

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

The InChIKey is WREJIUJSTDFJAX-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H28Cl2F5N3O5/c1-15(2)22(23(39)27(33,34)25(41)35-9-8-26(30,31)32)37-24(40)20(10-16-6-4-3-5-7-16)36-21(38)14-42-19-12-17(28)11-18(29)13-19/h3-7,11-13,15,20,22H,8-10,14H2,1-2H3,(H,35,41)(H,36,38)(H,37,40)/t20-,22-/m0/s1.

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

(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 640.43 g/mol, XLogP of 4.51, 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-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 122689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).