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

C27H34N6O4 — CID 157170354

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (PubChem CID 157170354) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• PubChem CID: 157170354
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
• SMILES: C.CN(C)CCNCC(=O)Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C26H30N6O4.CH4/c1-32(2)16-15-28-18-24(33)29-22-13-9-20(10-14-22)6-4-3-5-19-7-11-21(12-8-19)25(34)30-23(17-27)26(35)31-36;/h7-14,23,28,36H,15-18,27H2,1-2H3,(H,29,33)(H,30,34)(H,31,35);1H4/t23-;/m0./s1
• InChIKey: ANJVOPAZBWUSLI-BQAIUKQQSA-N
• XLogP: 0.38
• TPSA: 148.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane (CID 157170354) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is C.CN(C)CCNCC(=O)Nc1ccc(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-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane?

The InChIKey is ANJVOPAZBWUSLI-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H30N6O4.CH4/c1-32(2)16-15-28-18-24(33)29-22-13-9-20(10-14-22)6-4-3-5-19-7-11-21(12-8-19)25(34)30-23(17-27)26(35)31-36;/h7-14,23,28,36H,15-18,27H2,1-2H3,(H,29,33)(H,30,34)(H,31,35);1H4/t23-;/m0./s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane has a molecular weight of 506.61 g/mol, XLogP of 0.38, 10 rotatable bonds, 6 hydrogen bond donors, and 7 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-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane is sourced from PubChem (CID 157170354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).