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

C30H29N5O4 — CID 59697204

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59697204) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 59697204
• Molecular Formula: C30H29N5O4
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: Cc1cccc(CNCC(=O)Nc2ccc(C#CC#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)c1
• InChI: InChI=1S/C30H29N5O4/c1-21-5-4-8-24(17-21)19-32-20-28(36)33-26-15-11-23(12-16-26)7-3-2-6-22-9-13-25(14-10-22)29(37)34-27(18-31)30(38)35-39/h4-5,8-17,27,32,39H,18-20,31H2,1H3,(H,33,36)(H,34,37)(H,35,38)/t27-/m0/s1
• InChIKey: DHDXVSZCOZJFIH-MHZLTWQESA-N
• XLogP: 1.69
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.69
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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (CID 59697204) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is Cc1cccc(CNCC(=O)Nc2ccc(C#CC#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)c1.

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

The InChIKey is DHDXVSZCOZJFIH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N5O4/c1-21-5-4-8-24(17-21)19-32-20-28(36)33-26-15-11-23(12-16-26)7-3-2-6-22-9-13-25(14-10-22)29(37)34-27(18-31)30(38)35-39/h4-5,8-17,27,32,39H,18-20,31H2,1H3,(H,33,36)(H,34,37)(H,35,38)/t27-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 523.59 g/mol, XLogP of 1.69, 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-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59697204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).