N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide

C25H24F2N4O6S — CID 87085019

About N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 87085019) has the molecular formula C25H24F2N4O6S and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 87085019
• Molecular Formula: C25H24F2N4O6S
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
• SMILES: CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C25H24F2N4O6S/c1-16(32)29-25(2,24(26)27)21(23(34)30-35)28-22(33)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(15-11-18)31-38(3,36)37/h8-15,21,24,31,35H,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,25?/m1/s1
• InChIKey: GYWOYQDBFHITKE-JGKWMGOWSA-N
• XLogP: 1.23
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide (CID 87085019) is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide is CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)NO.

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

The InChIKey is GYWOYQDBFHITKE-JGKWMGOWSA-N. The full InChI is InChI=1S/C25H24F2N4O6S/c1-16(32)29-25(2,24(26)27)21(23(34)30-35)28-22(33)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(15-11-18)31-38(3,36)37/h8-15,21,24,31,35H,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,25?/m1/s1.

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

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 546.55 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 87085019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).