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

C21H32N4O5S — CID 67617696

About (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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 67617696) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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: 67617696
• Molecular Formula: C21H32N4O5S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.21
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1CN[C@@H](C)CN1C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
• InChI: InChI=1S/C21H32N4O5S/c1-9-8-24(10(2)6-22-9)19(27)14-5-13(7-23-14)31-18-11(3)16-15(12(4)26)20(28)25(16)17(18)21(29)30/h9-16,22-23,26H,5-8H2,1-4H3,(H,29,30)/t9-,10+,11+,12+,13-,14-,15+,16+/m0/s1
• InChIKey: FOCXNORATQDAIL-OSZIGAMTSA-N
• XLogP: -0.19
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67617696) is (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H]1CN[C@@H](C)CN1C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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 FOCXNORATQDAIL-OSZIGAMTSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-9-8-24(10(2)6-22-9)19(27)14-5-13(7-23-14)31-18-11(3)16-15(12(4)26)20(28)25(16)17(18)21(29)30/h9-16,22-23,26H,5-8H2,1-4H3,(H,29,30)/t9-,10+,11+,12+,13-,14-,15+,16+/m0/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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 452.58 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]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 67617696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).