(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H24N4O7S — CID 90892199

About (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 90892199) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 90892199
• Molecular Formula: C20H24N4O7S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.14
• IUPAC Name: (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CN1CCN(C(=O)OC[C@@]2(C)[C@H](C(=O)O)N3C(=O)C(=Cc4ccccn4)[C@H]3S2(=O)=O)CC1
• InChI: InChI=1S/C20H24N4O7S/c1-20(12-31-19(28)23-9-7-22(2)8-10-23)15(18(26)27)24-16(25)14(17(24)32(20,29)30)11-13-5-3-4-6-21-13/h3-6,11,15,17H,7-10,12H2,1-2H3,(H,26,27)/t15-,17+,20-/m0/s1
• InChIKey: AXPPDGDYYGTVRS-VPWXQRGCSA-N
• XLogP: -0.34
• TPSA: 137.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 90892199) is (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN1CCN(C(=O)OC[C@@]2(C)[C@H](C(=O)O)N3C(=O)C(=Cc4ccccn4)[C@H]3S2(=O)=O)CC1.

What is the InChIKey of (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is AXPPDGDYYGTVRS-VPWXQRGCSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-20(12-31-19(28)23-9-7-22(2)8-10-23)15(18(26)27)24-16(25)14(17(24)32(20,29)30)11-13-5-3-4-6-21-13/h3-6,11,15,17H,7-10,12H2,1-2H3,(H,26,27)/t15-,17+,20-/m0/s1.

What are the key properties of (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90892199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).