(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide

C19H26IN4O3S+ — CID 172756084

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (PubChem CID 172756084) has the molecular formula C19H26IN4O3S+ and a molecular weight of 517.41 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
• PubChem CID: 172756084
• Molecular Formula: C19H26IN4O3S+
• Molecular Weight: 517.41 g/mol
• Exact Mass: 517.08
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)I)=C(S[C@@H]3CN[C@H](Cn4cc[n+](C)c4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H26IN4O3S/c1-10-15-14(11(2)25)19(27)24(15)16(18(20)26)17(10)28-13-6-12(21-7-13)8-23-5-4-22(3)9-23/h4-5,9-15,21,25H,6-8H2,1-3H3/q+1/t10-,11-,12+,13+,14-,15-/m1/s1
• InChIKey: LARUUHUSVHFJLD-PEZGRIKUSA-N
• XLogP: 0.81
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide (CID 172756084) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)I)=C(S[C@@H]3CN[C@H](Cn4cc[n+](C)c4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide?

The InChIKey is LARUUHUSVHFJLD-PEZGRIKUSA-N. The full InChI is InChI=1S/C19H26IN4O3S/c1-10-15-14(11(2)25)19(27)24(15)16(18(20)26)17(10)28-13-6-12(21-7-13)8-23-5-4-22(3)9-23/h4-5,9-15,21,25H,6-8H2,1-3H3/q+1/t10-,11-,12+,13+,14-,15-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide has a molecular weight of 517.41 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl iodide is sourced from PubChem (CID 172756084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).