3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid

C18H26N6O11S — CID 70391847

About 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 70391847) has the molecular formula C18H26N6O11S and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
• PubChem CID: 70391847
• Molecular Formula: C18H26N6O11S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
• SMILES: CCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CN(S(=O)(=O)O)C1=O
• InChI: InChI=1S/C18H26N6O11S/c1-3-22-5-6-23(17(30)16(22)29)18(31)21-10(7-12(25)19-8-13(26)35-4-2)14(27)20-11-9-24(15(11)28)36(32,33)34/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,31)(H,32,33,34)
• InChIKey: BFMIIDOIZHGNLZ-UHFFFAOYSA-N
• XLogP: -4.05
• TPSA: 228.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 70391847) is 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid is CCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CN(S(=O)(=O)O)C1=O.

What is the InChIKey of 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The InChIKey is BFMIIDOIZHGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O11S/c1-3-22-5-6-23(17(30)16(22)29)18(31)21-10(7-12(25)19-8-13(26)35-4-2)14(27)20-11-9-24(15(11)28)36(32,33)34/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,31)(H,32,33,34).

What are the key properties of 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 534.50 g/mol, XLogP of -4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70391847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).