N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane

C27H34N4O4 — CID 157354583

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 157354583) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
• PubChem CID: 157354583
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
• SMILES: C.CC(C)C(CO)NCc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C26H30N4O4.CH4/c1-18(2)24(17-31)28-16-21-9-7-19(8-10-21)5-3-4-6-20-11-13-22(14-12-20)25(32)29-23(15-27)26(33)30-34;/h7-14,18,23-24,28,31,34H,15-17,27H2,1-2H3,(H,29,32)(H,30,33);1H4/t23-,24?;/m0./s1
• InChIKey: BHXXBQLMRXSOBH-APOTVMFESA-N
• XLogP: 1.39
• TPSA: 136.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
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-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane (CID 157354583) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane is C.CC(C)C(CO)NCc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane?

The InChIKey is BHXXBQLMRXSOBH-APOTVMFESA-N. The full InChI is InChI=1S/C26H30N4O4.CH4/c1-18(2)24(17-31)28-16-21-9-7-19(8-10-21)5-3-4-6-20-11-13-22(14-12-20)25(32)29-23(15-27)26(33)30-34;/h7-14,18,23-24,28,31,34H,15-17,27H2,1-2H3,(H,29,32)(H,30,33);1H4/t23-,24?;/m0./s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 478.59 g/mol, XLogP of 1.39, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 157354583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).