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

C21H28N3O4S+ — CID 10840291

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10840291) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10840291
• Molecular Formula: C21H28N3O4S+
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.18
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(Cc4cc[n+](C)cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H27N3O4S/c1-11-17-16(12(2)25)20(26)24(17)18(21(27)28)19(11)29-15-9-14(22-10-15)8-13-4-6-23(3)7-5-13/h4-7,11-12,14-17,22,25H,8-10H2,1-3H3/p+1/t11-,12-,14?,15+,16-,17-/m1/s1
• InChIKey: ZWNVJAQKGMRTNO-UMLWINQUSA-O
• XLogP: 0.67
• TPSA: 93.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10840291) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(Cc4cc[n+](C)cc4)C3)[C@H](C)[C@H]12.

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

The InChIKey is ZWNVJAQKGMRTNO-UMLWINQUSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-11-17-16(12(2)25)20(26)24(17)18(21(27)28)19(11)29-15-9-14(22-10-15)8-13-4-6-23(3)7-5-13/h4-7,11-12,14-17,22,25H,8-10H2,1-3H3/p+1/t11-,12-,14?,15+,16-,17-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10840291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).