[(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C16H19N3O6S — CID 70495437

About [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70495437) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70495437
• Molecular Formula: C16H19N3O6S
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.10
• IUPAC Name: [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: COC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@@H]2SC1
• InChI: InChI=1S/C16H19N3O6S/c1-24-9-7-26-15-11(13(21)19(15)14(9)25-16(22)23)18-12(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10?,11-,15+/m1/s1
• InChIKey: HSONNBJBFUDNMC-KLLUJYQVSA-N
• XLogP: 0.50
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70495437) is [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is COC1=C(OC(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@@H]2SC1.

What is the InChIKey of [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is HSONNBJBFUDNMC-KLLUJYQVSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-24-9-7-26-15-11(13(21)19(15)14(9)25-16(22)23)18-12(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10?,11-,15+/m1/s1.

What are the key properties of [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 381.41 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).