3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid

C24H33N5O9S — CID 70578048

About 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 70578048) has the molecular formula C24H33N5O9S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
• PubChem CID: 70578048
• Molecular Formula: C24H33N5O9S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.20
• IUPAC Name: 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
• SMILES: CCCCCCCCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)O)C2=O)c2ccc(O)cc2)C(=O)C1=O
• InChI: InChI=1S/C24H33N5O9S/c1-2-3-4-5-6-7-12-27-13-14-28(23(34)22(27)33)24(35)26-19(16-8-10-17(30)11-9-16)20(31)25-18-15-29(21(18)32)39(36,37)38/h8-11,18-19,30H,2-7,12-15H2,1H3,(H,25,31)(H,26,35)(H,36,37,38)
• InChIKey: ONAYJZPQUCYNGH-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 193.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 70578048) is 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid is CCCCCCCCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)O)C2=O)c2ccc(O)cc2)C(=O)C1=O.

What is the InChIKey of 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid?

The InChIKey is ONAYJZPQUCYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O9S/c1-2-3-4-5-6-7-12-27-13-14-28(23(34)22(27)33)24(35)26-19(16-8-10-17(30)11-9-16)20(31)25-18-15-29(21(18)32)39(36,37)38/h8-11,18-19,30H,2-7,12-15H2,1H3,(H,25,31)(H,26,35)(H,36,37,38).

What are the key properties of 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid?

3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 567.62 g/mol, XLogP of 0.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70578048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).