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

C24H30N4O9S — CID 18657936

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18657936) has the molecular formula C24H30N4O9S and a molecular weight of 550.59 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 18657936
• Molecular Formula: C24H30N4O9S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.17
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1NC(=O)CC1[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1C(=O)OCC=C
• InChI: InChI=1S/C24H30N4O9S/c1-4-6-36-23(34)26-11-13(8-14(26)15-10-18(30)25-28(15)24(35)37-7-5-2)38-17-9-16-19(12(3)29)21(31)27(16)20(17)22(32)33/h4-5,12-16,19,29H,1-2,6-11H2,3H3,(H,25,30)(H,32,33)/t12-,13+,14+,15?,16-,19-/m1/s1
• InChIKey: OJFNXVWXHSIMLB-DXTHITKZSA-N
• XLogP: 0.82
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18657936) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1NC(=O)CC1[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1C(=O)OCC=C.

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

The InChIKey is OJFNXVWXHSIMLB-DXTHITKZSA-N. The full InChI is InChI=1S/C24H30N4O9S/c1-4-6-36-23(34)26-11-13(8-14(26)15-10-18(30)25-28(15)24(35)37-7-5-2)38-17-9-16-19(12(3)29)21(31)27(16)20(17)22(32)33/h4-5,12-16,19,29H,1-2,6-11H2,3H3,(H,25,30)(H,32,33)/t12-,13+,14+,15?,16-,19-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-(5-oxo-2-prop-2-enoxycarbonylpyrazolidin-3-yl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).