prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H41N2O10PS — CID 139617247

About prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139617247) has the molecular formula C36H41N2O10PS and a molecular weight of 724.77 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 139617247
• Molecular Formula: C36H41N2O10PS
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.22
• IUPAC Name: prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(S[C@H]2C[C@@H](/C=C/COP(=O)(Oc3ccccc3)Oc3ccccc3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C36H41N2O10PS/c1-5-19-44-35(41)32-33(24(3)31-30(25(4)39)34(40)38(31)32)50-29-22-26(37(23-29)36(42)45-20-6-2)14-13-21-46-49(43,47-27-15-9-7-10-16-27)48-28-17-11-8-12-18-28/h5-18,24-26,29-31,39H,1-2,19-23H2,3-4H3/b14-13+/t24-,25-,26-,29+,30-,31-/m1/s1
• InChIKey: QCKHLWVTTGLBHI-RDUNHPBLSA-N
• XLogP: 6.12
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139617247) is prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S[C@H]2C[C@@H](/C=C/COP(=O)(Oc3ccccc3)Oc3ccccc3)N(C(=O)OCC=C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QCKHLWVTTGLBHI-RDUNHPBLSA-N. The full InChI is InChI=1S/C36H41N2O10PS/c1-5-19-44-35(41)32-33(24(3)31-30(25(4)39)34(40)38(31)32)50-29-22-26(37(23-29)36(42)45-20-6-2)14-13-21-46-49(43,47-27-15-9-7-10-16-27)48-28-17-11-8-12-18-28/h5-18,24-26,29-31,39H,1-2,19-23H2,3-4H3/b14-13+/t24-,25-,26-,29+,30-,31-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 724.77 g/mol, XLogP of 6.12, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139617247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).