(6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H20N6O7S2 — CID 54281564

About (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54281564) has the molecular formula C23H20N6O7S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54281564
• Molecular Formula: C23H20N6O7S2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.08
• IUPAC Name: (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(COC(=O)C(=O)NNC(=O)c2cccnc2)CS[C@@H]2[C@H](NC(=S)Cc3ccncc3)C(=O)N12
• InChI: InChI=1S/C23H20N6O7S2/c30-18(13-2-1-5-25-9-13)27-28-19(31)23(35)36-10-14-11-38-21-16(20(32)29(21)17(14)22(33)34)26-15(37)8-12-3-6-24-7-4-12/h1-7,9,16,21H,8,10-11H2,(H,26,37)(H,27,30)(H,28,31)(H,33,34)/t16-,21-/m1/s1
• InChIKey: RRDHRLQOJYZBTF-IIBYNOLFSA-N
• XLogP: -0.44
• TPSA: 179.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54281564) is (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(COC(=O)C(=O)NNC(=O)c2cccnc2)CS[C@@H]2[C@H](NC(=S)Cc3ccncc3)C(=O)N12.

What is the InChIKey of (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RRDHRLQOJYZBTF-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H20N6O7S2/c30-18(13-2-1-5-25-9-13)27-28-19(31)23(35)36-10-14-11-38-21-16(20(32)29(21)17(14)22(33)34)26-15(37)8-12-3-6-24-7-4-12/h1-7,9,16,21H,8,10-11H2,(H,26,37)(H,27,30)(H,28,31)(H,33,34)/t16-,21-/m1/s1.

What are the key properties of (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 556.58 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54281564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).