2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium

C19H32N3O5S+ — CID 22864666

About 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium

2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium (PubChem CID 22864666) has the molecular formula C19H32N3O5S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium
• PubChem CID: 22864666
• Molecular Formula: C19H32N3O5S+
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](CC[N+](C)(C)CO)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H31N3O5S/c1-10-15-14(11(2)24)18(25)21(15)16(19(26)27)17(10)28-13-7-12(20-8-13)5-6-22(3,4)9-23/h10-15,20,23-24H,5-9H2,1-4H3/p+1/t10-,11-,12+,13+,14-,15-/m1/s1
• InChIKey: SQVCRGNCQPCBNE-PEZGRIKUSA-O
• XLogP: 0.02
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium (CID 22864666) is 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium.

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

The canonical SMILES for 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](CC[N+](C)(C)CO)C3)[C@H](C)[C@H]12.

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

The InChIKey is SQVCRGNCQPCBNE-PEZGRIKUSA-O. The full InChI is InChI=1S/C19H31N3O5S/c1-10-15-14(11(2)24)18(25)21(15)16(19(26)27)17(10)28-13-7-12(20-8-13)5-6-22(3,4)9-23/h10-15,20,23-24H,5-9H2,1-4H3/p+1/t10-,11-,12+,13+,14-,15-/m1/s1.

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

2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium has a molecular weight of 414.55 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]ethyl-(hydroxymethyl)-dimethylazanium is sourced from PubChem (CID 22864666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).