(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide

C28H31Cl2F4N3O5 — CID 146568793

About (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide

(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide (PubChem CID 146568793) has the molecular formula C28H31Cl2F4N3O5 and a molecular weight of 636.47 g/mol. Its IUPAC name is (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide
• PubChem CID: 146568793
• Molecular Formula: C28H31Cl2F4N3O5
• Molecular Weight: 636.47 g/mol
• Exact Mass: 635.16
• IUPAC Name: (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide
• SMILES: CC(C)CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)C(Cc1ccc(F)c(F)c1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(C)C
• InChI: InChI=1S/C28H31Cl2F4N3O5/c1-14(2)12-35-27(41)28(33,34)25(39)24(15(3)4)37-26(40)22(8-16-5-6-20(31)21(32)7-16)36-23(38)13-42-19-10-17(29)9-18(30)11-19/h5-7,9-11,14-15,22,24H,8,12-13H2,1-4H3,(H,35,41)(H,36,38)(H,37,40)/t22?,24-/m0/s1
• InChIKey: WYJORSQHPNZOAD-GITCGBDTSA-N
• XLogP: 4.50
• 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	636.47
LogP ≤ 5	4.50
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-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide?

The IUPAC name of (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide (CID 146568793) is (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide.

What is the SMILES notation for (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide?

The canonical SMILES for (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide is CC(C)CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)C(Cc1ccc(F)c(F)c1)NC(=O)COc1cc(Cl)cc(Cl)c1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide?

The InChIKey is WYJORSQHPNZOAD-GITCGBDTSA-N. The full InChI is InChI=1S/C28H31Cl2F4N3O5/c1-14(2)12-35-27(41)28(33,34)25(39)24(15(3)4)37-26(40)22(8-16-5-6-20(31)21(32)7-16)36-23(38)13-42-19-10-17(29)9-18(30)11-19/h5-7,9-11,14-15,22,24H,8,12-13H2,1-4H3,(H,35,41)(H,36,38)(H,37,40)/t22?,24-/m0/s1.

What are the key properties of (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide?

(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide has a molecular weight of 636.47 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide is sourced from PubChem (CID 146568793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).