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

C20H26N4O5S — CID 11487340

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

(4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11487340) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 11487340
• Molecular Formula: C20H26N4O5S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.16
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1ncn(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1C=O
• InChI: InChI=1S/C20H26N4O5S/c1-9-16-15(11(3)26)19(27)24(16)17(20(28)29)18(9)30-13-4-12(21-5-13)6-23-8-22-10(2)14(23)7-25/h7-9,11-13,15-16,21,26H,4-6H2,1-3H3,(H,28,29)/t9-,11-,12+,13+,15-,16-/m1/s1
• InChIKey: ZXYALZNCZWXTPS-SUVXLDSESA-N
• XLogP: 0.62
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11487340) is (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1ncn(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1C=O.

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

The InChIKey is ZXYALZNCZWXTPS-SUVXLDSESA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-9-16-15(11(3)26)19(27)24(16)17(20(28)29)18(9)30-13-4-12(21-5-13)6-23-8-22-10(2)14(23)7-25/h7-9,11-13,15-16,21,26H,4-6H2,1-3H3,(H,28,29)/t9-,11-,12+,13+,15-,16-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 434.52 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(5-formyl-4-methylimidazol-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11487340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).