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

C27H27F2N3O5 — CID 87084906

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

N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 87084906) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 87084906
• Molecular Formula: C27H27F2N3O5
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
• SMILES: CC(O)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H27F2N3O5/c1-27(35,26(28)29)23(25(34)31-36)30-24(33)22-12-10-20(11-13-22)5-3-2-4-19-6-8-21(9-7-19)18-32-14-16-37-17-15-32/h6-13,23,26,35-36H,14-18H2,1H3,(H,30,33)(H,31,34)/t23-,27?/m1/s1
• InChIKey: MPARKLREYXRODM-BRIWLPCBSA-N
• XLogP: 1.54
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
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)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide (CID 87084906) is N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide.

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

The canonical SMILES for N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide is CC(O)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.

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

The InChIKey is MPARKLREYXRODM-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H27F2N3O5/c1-27(35,26(28)29)23(25(34)31-36)30-24(33)22-12-10-20(11-13-22)5-3-2-4-19-6-8-21(9-7-19)18-32-14-16-37-17-15-32/h6-13,23,26,35-36H,14-18H2,1H3,(H,30,33)(H,31,34)/t23-,27?/m1/s1.

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

N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 511.53 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 87084906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).