acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H33N3O6S — CID 88516883

About acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88516883) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 88516883
• Molecular Formula: C21H33N3O6S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.21
• IUPAC Name: acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)OC(=O)C1=C(S[C@@H]2CN[C@H](COCCN(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C21H33N3O6S/c1-11-17-16(12(2)25)20(27)24(17)18(21(28)30-13(3)26)19(11)31-15-8-14(22-9-15)10-29-7-6-23(4)5/h11-12,14-17,22,25H,6-10H2,1-5H3/t11-,12-,14+,15+,16-,17-/m1/s1
• InChIKey: SANNFNPJAZYEHY-XUGNVDHISA-N
• XLogP: 0.19
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88516883) is acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OC(=O)C1=C(S[C@@H]2CN[C@H](COCCN(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SANNFNPJAZYEHY-XUGNVDHISA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-11-17-16(12(2)25)20(27)24(17)18(21(28)30-13(3)26)19(11)31-15-8-14(22-9-15)10-29-7-6-23(4)5/h11-12,14-17,22,25H,6-10H2,1-5H3/t11-,12-,14+,15+,16-,17-/m1/s1.

What are the key properties of acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (4R,5S,6S)-3-[(3S,5S)-5-[2-(dimethylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).