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

C23H36N8O9SSi — CID 153408282

About [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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 153408282) has the molecular formula C23H36N8O9SSi and a molecular weight of 628.74 g/mol. Its IUPAC name is [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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: 153408282
• Molecular Formula: C23H36N8O9SSi
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.21
• IUPAC Name: [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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[Si](C)(C)C(C)(C)C)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C(=O)C1=O
• InChI: InChI=1S/C23H36N8O9SSi/c1-8-28-9-10-29(20(33)19(28)32)21(34)24-12-15(26-39-42(6,7)23(2,3)4)18-17-14(11-25-27(17)5)16-13-30(18)22(35)31(16)40-41(36,37)38/h11,16,18H,8-10,12-13H2,1-7H3,(H,24,34)(H,36,37,38)/b26-15+/t16-,18+/m0/s1
• InChIKey: FTMKPXOEYVDDQB-AYLVGEDFSA-N
• XLogP: 0.77
• TPSA: 196.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 153408282) is [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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[Si](C)(C)C(C)(C)C)[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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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 FTMKPXOEYVDDQB-AYLVGEDFSA-N. The full InChI is InChI=1S/C23H36N8O9SSi/c1-8-28-9-10-29(20(33)19(28)32)21(34)24-12-15(26-39-42(6,7)23(2,3)4)18-17-14(11-25-27(17)5)16-13-30(18)22(35)31(16)40-41(36,37)38/h11,16,18H,8-10,12-13H2,1-7H3,(H,24,34)(H,36,37,38)/b26-15+/t16-,18+/m0/s1.

What are the key properties of [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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 628.74 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,7S)-7-[(E)-N-[tert-butyl(dimethyl)silyl]oxy-C-[[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]methyl]carbonimidoyl]-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 153408282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).