3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide

C26H35F3N4O4 — CID 56650925

About 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide

3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide (PubChem CID 56650925) has the molecular formula C26H35F3N4O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
• PubChem CID: 56650925
• Molecular Formula: C26H35F3N4O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
• SMILES: CC(C)(CNC(=O)CC(N)Cc1cc(F)c(F)cc1F)CNC(=O)C(O)C(N)COCc1ccccc1
• InChI: InChI=1S/C26H35F3N4O4/c1-26(2,14-32-23(34)10-18(30)8-17-9-20(28)21(29)11-19(17)27)15-33-25(36)24(35)22(31)13-37-12-16-6-4-3-5-7-16/h3-7,9,11,18,22,24,35H,8,10,12-15,30-31H2,1-2H3,(H,32,34)(H,33,36)
• InChIKey: RVKHGUKFXHQHPG-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 139.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?

The IUPAC name of 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide (CID 56650925) is 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide.

What is the SMILES notation for 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?

The canonical SMILES for 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide is CC(C)(CNC(=O)CC(N)Cc1cc(F)c(F)cc1F)CNC(=O)C(O)C(N)COCc1ccccc1.

What is the InChIKey of 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?

The InChIKey is RVKHGUKFXHQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O4/c1-26(2,14-32-23(34)10-18(30)8-17-9-20(28)21(29)11-19(17)27)15-33-25(36)24(35)22(31)13-37-12-16-6-4-3-5-7-16/h3-7,9,11,18,22,24,35H,8,10,12-15,30-31H2,1-2H3,(H,32,34)(H,33,36).

What are the key properties of 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?

3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide has a molecular weight of 524.58 g/mol, XLogP of 1.53, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide is sourced from PubChem (CID 56650925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).