N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide

C24H26F2N6O5 — CID 130347591

About N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide (PubChem CID 130347591) has the molecular formula C24H26F2N6O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
• PubChem CID: 130347591
• Molecular Formula: C24H26F2N6O5
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide
• SMILES: CNC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(NC(=O)NC)C(F)F)cc2)cc1
• InChI: InChI=1S/C24H26F2N6O5/c1-24(21(25)26,31-23(36)28-3)18(20(34)32-37)30-19(33)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)29-22(35)27-2/h6-13,18,21,37H,1-3H3,(H,30,33)(H,32,34)(H2,27,29,35)(H2,28,31,36)/t18-,24?/m1/s1
• InChIKey: IFWASJWZNPGYIX-QFADGXAASA-N
• XLogP: 1.39
• TPSA: 160.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide (CID 130347591) is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide is CNC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(NC(=O)NC)C(F)F)cc2)cc1.

What is the InChIKey of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?

The InChIKey is IFWASJWZNPGYIX-QFADGXAASA-N. The full InChI is InChI=1S/C24H26F2N6O5/c1-24(21(25)26,31-23(36)28-3)18(20(34)32-37)30-19(33)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)29-22(35)27-2/h6-13,18,21,37H,1-3H3,(H,30,33)(H,32,34)(H2,27,29,35)(H2,28,31,36)/t18-,24?/m1/s1.

What are the key properties of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide?

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide has a molecular weight of 516.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-[4-(methylcarbamoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 130347591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).