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

C19H18N4O4S — CID 133082232

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

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 133082232) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 133082232
• Molecular Formula: C19H18N4O4S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.10
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)c3nccnc3-c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C19H18N4O4S/c1-19(2)14(18(26)27)23-16(25)13(17(23)28-19)22-15(24)12-11(20-8-9-21-12)10-6-4-3-5-7-10/h3-9,13-14,17H,1-2H3,(H,22,24)(H,26,27)/t13-,14+,17-/m1/s1
• InChIKey: LGGUNFWQXWKRMC-JKIFEVAISA-N
• XLogP: 1.39
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 133082232) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)c3nccnc3-c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is LGGUNFWQXWKRMC-JKIFEVAISA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-19(2)14(18(26)27)23-16(25)13(17(23)28-19)22-15(24)12-11(20-8-9-21-12)10-6-4-3-5-7-10/h3-9,13-14,17H,1-2H3,(H,22,24)(H,26,27)/t13-,14+,17-/m1/s1.

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

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 133082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).