N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide

C37H44N6O8 — CID 158495577

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide (PubChem CID 158495577) has the molecular formula C37H44N6O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
• PubChem CID: 158495577
• Molecular Formula: C37H44N6O8
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.32
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
• SMILES: CNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#C[C@H](C)O)cc1)C(=O)NO.C[C@H](O)C#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1
• InChI: InChI=1S/C19H23N3O4.C18H21N3O4/c1-13(23)7-5-6-8-14-9-11-15(12-10-14)17(24)21-16(18(25)22-26)19(2,3)20-4;1-12(22)6-4-5-7-13-8-10-14(11-9-13)16(23)20-15(17(24)21-25)18(2,3)19/h9-13,16,20,23,26H,1-4H3,(H,21,24)(H,22,25);8-12,15,22,25H,19H2,1-3H3,(H,20,23)(H,21,24)/t13-,16+;12-,15+/m00/s1
• InChIKey: HJFZHNXAFOFASP-IHISYAROSA-N
• XLogP: -0.21
• TPSA: 235.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide (CID 158495577) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide is CNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#C[C@H](C)O)cc1)C(=O)NO.C[C@H](O)C#CC#Cc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide?

The InChIKey is HJFZHNXAFOFASP-IHISYAROSA-N. The full InChI is InChI=1S/C19H23N3O4.C18H21N3O4/c1-13(23)7-5-6-8-14-9-11-15(12-10-14)17(24)21-16(18(25)22-26)19(2,3)20-4;1-12(22)6-4-5-7-13-8-10-14(11-9-13)16(23)20-15(17(24)21-25)18(2,3)19/h9-13,16,20,23,26H,1-4H3,(H,21,24)(H,22,25);8-12,15,22,25H,19H2,1-3H3,(H,20,23)(H,21,24)/t13-,16+;12-,15+/m00/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide has a molecular weight of 700.79 g/mol, XLogP of -0.21, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide is sourced from PubChem (CID 158495577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).