[(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C22H33N5O6S — CID 67618370

About [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67618370) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• PubChem CID: 67618370
• Molecular Formula: C22H33N5O6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.22
• IUPAC Name: [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
• SMILES: [H]/N=C(\C)N1CCN(C(=O)C2CC(SC3=C(OC(=O)O)N4C(=O)C(C(C)O)[C@@H]4C3C)CN2)CC1C
• InChI: InChI=1S/C22H33N5O6S/c1-10-9-25(5-6-26(10)13(4)23)19(29)15-7-14(8-24-15)34-18-11(2)17-16(12(3)28)20(30)27(17)21(18)33-22(31)32/h10-12,14-17,23-24,28H,5-9H2,1-4H3,(H,31,32)/b23-13+/t10?,11?,12?,14?,15?,16?,17-/m0/s1
• InChIKey: QREDDCLGVLZKGZ-QOUXTKACSA-N
• XLogP: 0.70
• TPSA: 146.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 67618370) is [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is [H]/N=C(\C)N1CCN(C(=O)C2CC(SC3=C(OC(=O)O)N4C(=O)C(C(C)O)[C@@H]4C3C)CN2)CC1C.

What is the InChIKey of [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

The InChIKey is QREDDCLGVLZKGZ-QOUXTKACSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-10-9-25(5-6-26(10)13(4)23)19(29)15-7-14(8-24-15)34-18-11(2)17-16(12(3)28)20(30)27(17)21(18)33-22(31)32/h10-12,14-17,23-24,28H,5-9H2,1-4H3,(H,31,32)/b23-13+/t10?,11?,12?,14?,15?,16?,17-/m0/s1.

What are the key properties of [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?

[(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 495.60 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67618370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).