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

C31H38N4O8S — CID 139617239

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

prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139617239) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 139617239
• Molecular Formula: C31H38N4O8S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.24
• IUPAC Name: prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(S[C@H]3C[C@@H](/C=C/c4nccn4C)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C31H38N4O8S/c1-7-14-40-29(37)26-27(19(4)25-24(28(36)35(25)26)20(5)43-31(39)42-16-9-3)44-22-17-21(10-11-23-32-12-13-33(23)6)34(18-22)30(38)41-15-8-2/h7-13,19-22,24-25H,1-3,14-18H2,4-6H3/b11-10+/t19-,20-,21-,22+,24-,25-/m1/s1
• InChIKey: MOVLIGSVCGGHQL-FPDMLUATSA-N
• XLogP: 4.08
• TPSA: 129.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139617239) is prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(S[C@H]3C[C@@H](/C=C/c4nccn4C)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12.

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

The InChIKey is MOVLIGSVCGGHQL-FPDMLUATSA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-7-14-40-29(37)26-27(19(4)25-24(28(36)35(25)26)20(5)43-31(39)42-16-9-3)44-22-17-21(10-11-23-32-12-13-33(23)6)34(18-22)30(38)41-15-8-2/h7-13,19-22,24-25H,1-3,14-18H2,4-6H3/b11-10+/t19-,20-,21-,22+,24-,25-/m1/s1.

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

prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 626.73 g/mol, XLogP of 4.08, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139617239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).