N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

C31H33N5O4 — CID 162207015

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 162207015) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• PubChem CID: 162207015
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• SMILES: C.Cc1ccc(CNCC(=O)Nc2ccc(C#CC#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)cc1
• InChI: InChI=1S/C30H29N5O4.CH4/c1-21-6-8-24(9-7-21)19-32-20-28(36)33-26-16-12-23(13-17-26)5-3-2-4-22-10-14-25(15-11-22)29(37)34-27(18-31)30(38)35-39;/h6-17,27,32,39H,18-20,31H2,1H3,(H,33,36)(H,34,37)(H,35,38);1H4/t27-;/m0./s1
• InChIKey: ZSIDKKMQXXYUTA-YCBFMBTMSA-N
• XLogP: 2.33
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.33
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-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (CID 162207015) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]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-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is C.Cc1ccc(CNCC(=O)Nc2ccc(C#CC#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)cc1.

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

The InChIKey is ZSIDKKMQXXYUTA-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H29N5O4.CH4/c1-21-6-8-24(9-7-21)19-32-20-28(36)33-26-16-12-23(13-17-26)5-3-2-4-22-10-14-25(15-11-22)29(37)34-27(18-31)30(38)35-39;/h6-17,27,32,39H,18-20,31H2,1H3,(H,33,36)(H,34,37)(H,35,38);1H4/t27-;/m0./s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 539.64 g/mol, XLogP of 2.33, 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-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 162207015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).