[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C18H25N3O6S — CID 67750318

About [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67750318) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• PubChem CID: 67750318
• Molecular Formula: C18H25N3O6S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.15
• IUPAC Name: [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](CC4CNC4=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H25N3O6S/c1-7-13-12(8(2)22)16(24)21(13)17(27-18(25)26)14(7)28-11-4-10(19-6-11)3-9-5-20-15(9)23/h7-13,19,22H,3-6H2,1-2H3,(H,20,23)(H,25,26)/t7-,8-,9?,10-,11+,12-,13-/m1/s1
• InChIKey: QDTKSJZAPDOCKI-PNIQYTDCSA-N
• XLogP: 0.31
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 67750318) is [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](CC4CNC4=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is QDTKSJZAPDOCKI-PNIQYTDCSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-7-13-12(8(2)22)16(24)21(13)17(27-18(25)26)14(7)28-11-4-10(19-6-11)3-9-5-20-15(9)23/h7-13,19,22H,3-6H2,1-2H3,(H,20,23)(H,25,26)/t7-,8-,9?,10-,11+,12-,13-/m1/s1.

What are the key properties of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 411.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67750318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).