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

C17H22N4O6S2 — CID 54137920

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

(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54137920) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-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]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54137920
• Molecular Formula: C17H22N4O6S2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.10
• IUPAC Name: (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)C(N)c2ccc(S(N)(=O)=O)cc2)[C@H]1C(=O)O
• InChI: InChI=1S/C17H22N4O6S2/c1-16(2)11(13(23)24)21-14(25)17(3,15(21)28-16)20-12(22)10(18)8-4-6-9(7-5-8)29(19,26)27/h4-7,10-11,15H,18H2,1-3H3,(H,20,22)(H,23,24)(H2,19,26,27)/t10?,11-,15+,17?/m0/s1
• InChIKey: NZAKVIIJVTVPFB-APOVPAKTSA-N
• XLogP: -0.64
• TPSA: 172.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-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]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54137920) is (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-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]-3,3,6-trimethyl-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]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(C)NC(=O)C(N)c2ccc(S(N)(=O)=O)cc2)[C@H]1C(=O)O.

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

The InChIKey is NZAKVIIJVTVPFB-APOVPAKTSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-16(2)11(13(23)24)21-14(25)17(3,15(21)28-16)20-12(22)10(18)8-4-6-9(7-5-8)29(19,26)27/h4-7,10-11,15H,18H2,1-3H3,(H,20,22)(H,23,24)(H2,19,26,27)/t10?,11-,15+,17?/m0/s1.

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

(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54137920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).