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

C31H43N3O6S2Si — CID 86592504

About prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 86592504) has the molecular formula C31H43N3O6S2Si and a molecular weight of 645.92 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 86592504
• Molecular Formula: C31H43N3O6S2Si
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.24
• IUPAC Name: prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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)C1=C(Sc2nc(C3=C[C@H](C(C)C)N(C(=O)OCC=C)CC3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
• InChI: InChI=1S/C31H43N3O6S2Si/c1-10-14-38-29(36)26-27(19(5)25-24(28(35)34(25)26)20(6)40-43(7,8)9)42-30-32-22(17-41-30)21-12-13-33(23(16-21)18(3)4)31(37)39-15-11-2/h10-11,16-20,23-25H,1-2,12-15H2,3-9H3/t19-,20-,23-,24-,25-/m1/s1
• InChIKey: KUKBEEBWFRPXEN-NNBPJNJXSA-N
• XLogP: 6.33
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 86592504) is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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)C1=C(Sc2nc(C3=C[C@H](C(C)C)N(C(=O)OCC=C)CC3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.

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

The InChIKey is KUKBEEBWFRPXEN-NNBPJNJXSA-N. The full InChI is InChI=1S/C31H43N3O6S2Si/c1-10-14-38-29(36)26-27(19(5)25-24(28(35)34(25)26)20(6)40-43(7,8)9)42-30-32-22(17-41-30)21-12-13-33(23(16-21)18(3)4)31(37)39-15-11-2/h10-11,16-20,23-25H,1-2,12-15H2,3-9H3/t19-,20-,23-,24-,25-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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 645.92 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-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 86592504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).