(4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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

C20H28N4O4S — CID 10319971

About (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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 10319971) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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: 10319971
• Molecular Formula: C20H28N4O4S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.18
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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: Cc1cc(C)n(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)n1
• InChI: InChI=1S/C20H28N4O4S/c1-9-5-10(2)23(22-9)8-13-6-14(7-21-13)29-18-11(3)16-15(12(4)25)19(26)24(16)17(18)20(27)28/h5,11-16,21,25H,6-8H2,1-4H3,(H,27,28)/t11-,12-,13+,14+,15-,16-/m1/s1
• InChIKey: LSHZUEKDXILUFY-OWDFPOFWSA-N
• XLogP: 1.12
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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 10319971) is (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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 Cc1cc(C)n(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)n1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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 LSHZUEKDXILUFY-OWDFPOFWSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-9-5-10(2)23(22-9)8-13-6-14(7-21-13)29-18-11(3)16-15(12(4)25)19(26)24(16)17(18)20(27)28/h5,11-16,21,25H,6-8H2,1-4H3,(H,27,28)/t11-,12-,13+,14+,15-,16-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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-[(3,5-dimethylpyrazol-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 420.54 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3,5-dimethylpyrazol-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 10319971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).