N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane

C29H32N4O5 — CID 159360013

About N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane

N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane (PubChem CID 159360013) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
• PubChem CID: 159360013
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
• SMILES: C.COc1ccccc1CNCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H28N4O5.CH4/c1-37-25-10-6-5-9-23(25)17-29-19-26(33)30-18-24(28(35)32-36)31-27(34)22-15-13-21(14-16-22)12-11-20-7-3-2-4-8-20;/h2-10,13-16,24,29,36H,17-19H2,1H3,(H,30,33)(H,31,34)(H,32,35);1H4/t24-;/m0./s1
• InChIKey: LIKNLACMDTWGBM-JIDHJSLPSA-N
• XLogP: 2.24
• TPSA: 128.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
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)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane?

The IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane (CID 159360013) is N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane.

What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane?

The canonical SMILES for N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane is C.COc1ccccc1CNCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane?

The InChIKey is LIKNLACMDTWGBM-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H28N4O5.CH4/c1-37-25-10-6-5-9-23(25)17-29-19-26(33)30-18-24(28(35)32-36)31-27(34)22-15-13-21(14-16-22)12-11-20-7-3-2-4-8-20;/h2-10,13-16,24,29,36H,17-19H2,1H3,(H,30,33)(H,31,34)(H,32,35);1H4/t24-;/m0./s1.

What are the key properties of N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane?

N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane has a molecular weight of 516.60 g/mol, XLogP of 2.24, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane is sourced from PubChem (CID 159360013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).