1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C16H16N6O10S3 — CID 3035982

About 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 3035982) has the molecular formula C16H16N6O10S3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 3035982
• Molecular Formula: C16H16N6O10S3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.01
• IUPAC Name: 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c1
• InChI: InChI=1S/C16H16N6O10S3/c17-20-19-9-1-2-11(22(27)28)10(7-9)15(25)18-4-6-34-33-5-3-14(24)32-21-13(23)8-12(16(21)26)35(29,30)31/h1-2,7,12H,3-6,8H2,(H,18,25)(H,29,30,31)
• InChIKey: ARITXILJMFZEQM-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 239.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 3035982) is 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c1.

What is the InChIKey of 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is ARITXILJMFZEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O10S3/c17-20-19-9-1-2-11(22(27)28)10(7-9)15(25)18-4-6-34-33-5-3-14(24)32-21-13(23)8-12(16(21)26)35(29,30)31/h1-2,7,12H,3-6,8H2,(H,18,25)(H,29,30,31).

What are the key properties of 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 548.54 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(5-azido-2-nitrobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 3035982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).