3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid

C15H21N9O8S2 — CID 88773776

About 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 88773776) has the molecular formula C15H21N9O8S2 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid
• PubChem CID: 88773776
• Molecular Formula: C15H21N9O8S2
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.10
• IUPAC Name: 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid
• SMILES: CCN1CCN(C(=O)NC(CSC2(C)N=NN=N2)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
• InChI: InChI=1S/C15H21N9O8S2/c1-3-22-4-5-23(13(28)12(22)27)14(29)17-9(7-33-15(2)18-20-21-19-15)10(25)16-8-6-24(11(8)26)34(30,31)32/h8-9H,3-7H2,1-2H3,(H,16,25)(H,17,29)(H,30,31,32)
• InChIKey: PBXIKDKBUOILAB-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 222.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 88773776) is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC(CSC2(C)N=NN=N2)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.

What is the InChIKey of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

The InChIKey is PBXIKDKBUOILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N9O8S2/c1-3-22-4-5-23(13(28)12(22)27)14(29)17-9(7-33-15(2)18-20-21-19-15)10(25)16-8-6-24(11(8)26)34(30,31)32/h8-9H,3-7H2,1-2H3,(H,16,25)(H,17,29)(H,30,31,32).

What are the key properties of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid?

3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 519.52 g/mol, XLogP of -1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88773776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).