[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H37N3O9S2 — CID 91122462

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91122462) has the molecular formula C28H37N3O9S2 and a molecular weight of 623.75 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91122462
• Molecular Formula: C28H37N3O9S2
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.20
• IUPAC Name: [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)C1CC[C@H](C)CC1OC(=O)OCOC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C28H37N3O9S2/c1-13(2)17-8-7-14(3)9-18(17)40-28(35)39-12-38-27(34)23-20(15(4)22-21(16(5)32)25(33)31(22)23)19-10-30-11-29-24(26(30)41-19)42(6,36)37/h10-11,13-18,21-22,32H,7-9,12H2,1-6H3/t14-,15-,16+,17?,18?,21+,22+/m0/s1
• InChIKey: YWBYVLCAIAIKAM-MVMPLIRISA-N
• XLogP: 3.48
• TPSA: 153.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91122462) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)C1CC[C@H](C)CC1OC(=O)OCOC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YWBYVLCAIAIKAM-MVMPLIRISA-N. The full InChI is InChI=1S/C28H37N3O9S2/c1-13(2)17-8-7-14(3)9-18(17)40-28(35)39-12-38-27(34)23-20(15(4)22-21(16(5)32)25(33)31(22)23)19-10-30-11-29-24(26(30)41-19)42(6,36)37/h10-11,13-18,21-22,32H,7-9,12H2,1-6H3/t14-,15-,16+,17?,18?,21+,22+/m0/s1.

What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).