acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide

C40H50N6O9 — CID 161192194

About acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide

acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide (PubChem CID 161192194) has the molecular formula C40H50N6O9 and a molecular weight of 758.87 g/mol. Its IUPAC name is acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide.

Molecular Properties

• Compound Name: acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
• PubChem CID: 161192194
• Molecular Formula: C40H50N6O9
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.36
• IUPAC Name: acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
• SMILES: CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO.CC=O.CCNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO
• InChI: InChI=1S/C20H25N3O4.C18H21N3O4.C2H4O/c1-4-21-20(2,3)17(19(26)23-27)22-18(25)16-12-10-15(11-13-16)9-7-5-6-8-14-24;1-18(2,19)15(17(24)21-25)20-16(23)14-10-8-13(9-11-14)7-5-3-4-6-12-22;1-2-3/h10-13,17,21,24,27H,4,8,14H2,1-3H3,(H,22,25)(H,23,26);8-11,15,22,25H,6,12,19H2,1-2H3,(H,20,23)(H,21,24);2H,1H3/t17-;15-;/m11./s1
• InChIKey: UTWFQVAMRHHXOD-XMIRYGPISA-N
• XLogP: 0.39
• TPSA: 252.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The IUPAC name of acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide (CID 161192194) is acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide.

What is the SMILES notation for acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The canonical SMILES for acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO.CC=O.CCNC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO.

What is the InChIKey of acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

The InChIKey is UTWFQVAMRHHXOD-XMIRYGPISA-N. The full InChI is InChI=1S/C20H25N3O4.C18H21N3O4.C2H4O/c1-4-21-20(2,3)17(19(26)23-27)22-18(25)16-12-10-15(11-13-16)9-7-5-6-8-14-24;1-18(2,19)15(17(24)21-25)20-16(23)14-10-8-13(9-11-14)7-5-3-4-6-12-22;1-2-3/h10-13,17,21,24,27H,4,8,14H2,1-3H3,(H,22,25)(H,23,26);8-11,15,22,25H,6,12,19H2,1-2H3,(H,20,23)(H,21,24);2H,1H3/t17-;15-;/m11./s1.

What are the key properties of acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide?

acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide has a molecular weight of 758.87 g/mol, XLogP of 0.39, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide is sourced from PubChem (CID 161192194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).