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

C29H32Cl2F5N3O7 — CID 122689671

About (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 122689671) has the molecular formula C29H32Cl2F5N3O7 and a molecular weight of 700.48 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• PubChem CID: 122689671
• Molecular Formula: C29H32Cl2F5N3O7
• Molecular Weight: 700.48 g/mol
• Exact Mass: 699.15
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
• SMILES: COc1ccc(C[C@H](NC(=O)COc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCC(F)(F)F)C(C)C)cc1OC
• InChI: InChI=1S/C29H32Cl2F5N3O7/c1-15(2)24(25(41)29(35,36)27(43)37-8-7-28(32,33)34)39-26(42)20(9-16-5-6-21(44-3)22(10-16)45-4)38-23(40)14-46-19-12-17(30)11-18(31)13-19/h5-6,10-13,15,20,24H,7-9,14H2,1-4H3,(H,37,43)(H,38,40)(H,39,42)/t20-,24-/m0/s1
• InChIKey: PIMZUSNINYFWLT-RDPSFJRHSA-N
• XLogP: 4.53
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide (CID 122689671) is (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is COc1ccc(C[C@H](NC(=O)COc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCC(F)(F)F)C(C)C)cc1OC.

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

The InChIKey is PIMZUSNINYFWLT-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H32Cl2F5N3O7/c1-15(2)24(25(41)29(35,36)27(43)37-8-7-28(32,33)34)39-26(42)20(9-16-5-6-21(44-3)22(10-16)45-4)38-23(40)14-46-19-12-17(30)11-18(31)13-19/h5-6,10-13,15,20,24H,7-9,14H2,1-4H3,(H,37,43)(H,38,40)(H,39,42)/t20-,24-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]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-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 700.48 g/mol, XLogP of 4.53, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 122689671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).