N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide

C28H26F2N4O4 — CID 58342943

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58342943) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 58342943
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(F)cc3F)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C28H26F2N4O4/c29-22-10-9-21(24(30)13-22)15-32-16-27(37)33-23-11-5-19(6-12-23)2-1-18-3-7-20(8-4-18)28(38)34-25(14-31)26(36)17-35/h3-13,25,32,35H,14-17,31H2,(H,33,37)(H,34,38)/t25-/m0/s1
• InChIKey: VNJWBXNVNAAZSP-VWLOTQADSA-N
• XLogP: 1.71
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (CID 58342943) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(F)cc3F)cc2)cc1)C(=O)CO.

What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is VNJWBXNVNAAZSP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c29-22-10-9-21(24(30)13-22)15-32-16-27(37)33-23-11-5-19(6-12-23)2-1-18-3-7-20(8-4-18)28(38)34-25(14-31)26(36)17-35/h3-13,25,32,35H,14-17,31H2,(H,33,37)(H,34,38)/t25-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 520.54 g/mol, XLogP of 1.71, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).