(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H22N4O8S2 — CID 54215040

About (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54215040) has the molecular formula C18H22N4O8S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54215040
• Molecular Formula: C18H22N4O8S2
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.09
• IUPAC Name: (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)C1(NC(=O)C(N)c2ccc(S(N)(=O)=O)cc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C18H22N4O8S2/c1-17(2)11(13(24)25)22-14(26)18(15(22)31-17,16(27)30-3)21-12(23)10(19)8-4-6-9(7-5-8)32(20,28)29/h4-7,10-11,15H,19H2,1-3H3,(H,21,23)(H,24,25)(H2,20,28,29)/t10?,11-,15+,18?/m0/s1
• InChIKey: PYOVGRHMAAXCFL-HMBXTLCWSA-N
• XLogP: -1.49
• TPSA: 199.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54215040) is (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)C1(NC(=O)C(N)c2ccc(S(N)(=O)=O)cc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.

What is the InChIKey of (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is PYOVGRHMAAXCFL-HMBXTLCWSA-N. The full InChI is InChI=1S/C18H22N4O8S2/c1-17(2)11(13(24)25)22-14(26)18(15(22)31-17,16(27)30-3)21-12(23)10(19)8-4-6-9(7-5-8)32(20,28)29/h4-7,10-11,15H,19H2,1-3H3,(H,21,23)(H,24,25)(H2,20,28,29)/t10?,11-,15+,18?/m0/s1.

What are the key properties of (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of -1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54215040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).