[(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C17H22N8O9S — CID 146585770

About [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 146585770) has the molecular formula C17H22N8O9S and a molecular weight of 514.48 g/mol. Its IUPAC name is [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
• PubChem CID: 146585770
• Molecular Formula: C17H22N8O9S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.12
• IUPAC Name: [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
• SMILES: CCN1CCN(C(=O)NC/C(=N\O)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C(=O)C1=O
• InChI: InChI=1S/C17H22N8O9S/c1-3-22-4-5-23(15(27)14(22)26)16(28)18-7-10(20-30)13-12-9(6-19-21(12)2)11-8-24(13)17(29)25(11)34-35(31,32)33/h6,11,13,30H,3-5,7-8H2,1-2H3,(H,18,28)(H,31,32,33)/b20-10+/t11-,13+/m0/s1
• InChIKey: YDVMGMSFOQBHEV-IIIPAAPISA-N
• XLogP: -1.78
• TPSA: 207.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The IUPAC name of [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 146585770) is [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

What is the SMILES notation for [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The canonical SMILES for [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CCN1CCN(C(=O)NC/C(=N\O)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C(=O)C1=O.

What is the InChIKey of [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The InChIKey is YDVMGMSFOQBHEV-IIIPAAPISA-N. The full InChI is InChI=1S/C17H22N8O9S/c1-3-22-4-5-23(15(27)14(22)26)16(28)18-7-10(20-30)13-12-9(6-19-21(12)2)11-8-24(13)17(29)25(11)34-35(31,32)33/h6,11,13,30H,3-5,7-8H2,1-2H3,(H,18,28)(H,31,32,33)/b20-10+/t11-,13+/m0/s1.

What are the key properties of [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

[(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 514.48 g/mol, XLogP of -1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,7S)-7-[(E)-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]-N-hydroxycarbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 146585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).