prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C32H43N3O9S2Si — CID 139994968

About prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139994968) has the molecular formula C32H43N3O9S2Si and a molecular weight of 705.93 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 139994968
• Molecular Formula: C32H43N3O9S2Si
• Molecular Weight: 705.93 g/mol
• Exact Mass: 705.22
• IUPAC Name: prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)OC[C@@H]1C[C@@H](c2csc(SC3=C(C(=O)OCC=C)N4C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]4[C@H]3C)n2)CN1C(=O)OCC=C
• InChI: InChI=1S/C32H43N3O9S2Si/c1-9-12-40-29(37)26-27(19(4)25-24(28(36)35(25)26)20(5)44-47(6,7)8)46-30-33-23(18-45-30)21-15-22(17-43-32(39)42-14-11-3)34(16-21)31(38)41-13-10-2/h9-11,18-22,24-25H,1-3,12-17H2,4-8H3/t19-,20-,21-,22+,24-,25-/m1/s1
• InChIKey: UKJPKMXQWBWDHY-NONZBCKQSA-N
• XLogP: 5.71
• TPSA: 133.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.93
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139994968) is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)OC[C@@H]1C[C@@H](c2csc(SC3=C(C(=O)OCC=C)N4C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]4[C@H]3C)n2)CN1C(=O)OCC=C.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is UKJPKMXQWBWDHY-NONZBCKQSA-N. The full InChI is InChI=1S/C32H43N3O9S2Si/c1-9-12-40-29(37)26-27(19(4)25-24(28(36)35(25)26)20(5)44-47(6,7)8)46-30-33-23(18-45-30)21-15-22(17-43-32(39)42-14-11-3)34(16-21)31(38)41-13-10-2/h9-11,18-22,24-25H,1-3,12-17H2,4-8H3/t19-,20-,21-,22+,24-,25-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 705.93 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).