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

C21H31N5O5S — CID 22881523

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

(5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22881523) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22881523
• Molecular Formula: C21H31N5O5S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.20
• IUPAC Name: (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/N1CCN(C(=O)C2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)[C@@H]4C3C)CN2)CC1C
• InChI: InChI=1S/C21H31N5O5S/c1-10-8-24(4-5-25(10)9-22)19(28)14-6-13(7-23-14)32-18-11(2)16-15(12(3)27)20(29)26(16)17(18)21(30)31/h9-16,22-23,27H,4-8H2,1-3H3,(H,30,31)/b22-9+/t10?,11?,12?,13?,14?,15?,16-/m0/s1
• InChIKey: VTWJRLFNPUQYIO-WJBVIGAUSA-N
• XLogP: -0.26
• TPSA: 137.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22881523) is (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is VTWJRLFNPUQYIO-WJBVIGAUSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-10-8-24(4-5-25(10)9-22)19(28)14-6-13(7-23-14)32-18-11(2)16-15(12(3)27)20(29)26(16)17(18)21(30)31/h9-16,22-23,27H,4-8H2,1-3H3,(H,30,31)/b22-9+/t10?,11?,12?,13?,14?,15?,16-/m0/s1.

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

(5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 465.58 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-(1-hydroxyethyl)-3-[5-(4-methanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22881523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).