N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide

C20H20N4O6 — CID 59697340

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide (PubChem CID 59697340) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
• PubChem CID: 59697340
• Molecular Formula: C20H20N4O6
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.14
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#Cc2ccc(OCC(=O)NO)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C20H20N4O6/c21-11-17(20(27)24-29)22-19(26)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)30-12-18(25)23-28/h3-10,17,28-29H,11-12,21H2,(H,22,26)(H,23,25)(H,24,27)/t17-/m0/s1
• InChIKey: PEMCNQCXITULJN-KRWDZBQOSA-N
• XLogP: -0.47
• TPSA: 163.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide (CID 59697340) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(OCC(=O)NO)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide?

The InChIKey is PEMCNQCXITULJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O6/c21-11-17(20(27)24-29)22-19(26)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)30-12-18(25)23-28/h3-10,17,28-29H,11-12,21H2,(H,22,26)(H,23,25)(H,24,27)/t17-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide has a molecular weight of 412.40 g/mol, XLogP of -0.47, 7 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-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).