prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H33N3O7S — CID 57230292

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57230292) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57230292
• Molecular Formula: C25H33N3O7S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CC3CCNC3=O)N(C(=O)OCC=C)C2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C25H33N3O7S/c1-4-8-34-24(32)21-19(12-18-20(14(3)29)23(31)28(18)21)36-17-11-16(10-15-6-7-26-22(15)30)27(13-17)25(33)35-9-5-2/h4-5,14-18,20,29H,1-2,6-13H2,3H3,(H,26,30)/t14-,15?,16-,17+,18-,20-/m1/s1
• InChIKey: RUEKOZBONXNSCG-WZEBAQTJSA-N
• XLogP: 1.56
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57230292) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](CC3CCNC3=O)N(C(=O)OCC=C)C2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

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

The InChIKey is RUEKOZBONXNSCG-WZEBAQTJSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-4-8-34-24(32)21-19(12-18-20(14(3)29)23(31)28(18)21)36-17-11-16(10-15-6-7-26-22(15)30)27(13-17)25(33)35-9-5-2/h4-5,14-18,20,29H,1-2,6-13H2,3H3,(H,26,30)/t14-,15?,16-,17+,18-,20-/m1/s1.

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

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-[(2-oxopyrrolidin-3-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57230292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).