(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

C15H19N3O6S — CID 118855458

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (PubChem CID 118855458) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
• PubChem CID: 118855458
• Molecular Formula: C15H19N3O6S
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.10
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(S[C@H]3CCN(C(=O)C(N)=O)C3)=C(C(=O)O)C[C@H]12
• InChI: InChI=1S/C15H19N3O6S/c1-6(19)10-9-4-8(15(23)24)14(18(9)12(10)21)25-7-2-3-17(5-7)13(22)11(16)20/h6-7,9-10,19H,2-5H2,1H3,(H2,16,20)(H,23,24)/t6-,7+,9-,10-/m1/s1
• InChIKey: LFVGMVGGYOITOY-BKFJMODKSA-N
• XLogP: -1.29
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid (CID 118855458) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(S[C@H]3CCN(C(=O)C(N)=O)C3)=C(C(=O)O)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?

The InChIKey is LFVGMVGGYOITOY-BKFJMODKSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-6(19)10-9-4-8(15(23)24)14(18(9)12(10)21)25-7-2-3-17(5-7)13(22)11(16)20/h6-7,9-10,19H,2-5H2,1H3,(H2,16,20)(H,23,24)/t6-,7+,9-,10-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(3S)-1-oxamoylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid is sourced from PubChem (CID 118855458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).