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

C29H30F2N4O4 — CID 88583954

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

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 88583954) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 88583954
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
• SMILES: CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C29H30F2N4O4/c1-20(36)33-29(2,28(30)31)25(27(38)34-39)32-26(37)24-15-13-22(14-16-24)8-4-3-7-21-9-11-23(12-10-21)19-35-17-5-6-18-35/h9-16,25,28,39H,5-6,17-19H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t25-,29?/m1/s1
• InChIKey: RQLNRDOHTSWLFH-MIJJZIGMSA-N
• XLogP: 2.45
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
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)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide (CID 88583954) is N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide is CC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCCC3)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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is RQLNRDOHTSWLFH-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-20(36)33-29(2,28(30)31)25(27(38)34-39)32-26(37)24-15-13-22(14-16-24)8-4-3-7-21-9-11-23(12-10-21)19-35-17-5-6-18-35/h9-16,25,28,39H,5-6,17-19H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t25-,29?/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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide?

N-[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-(pyrrolidin-1-ylmethyl)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 88583954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).