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

C21H32N6O5S — CID 22881520

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

(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22881520) has the molecular formula C21H32N6O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22881520
• Molecular Formula: C21H32N6O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.22
• IUPAC Name: (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)N1CCN(C(=O)C2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)[C@@H]4C3C)CN2C)CC1
• InChI: InChI=1S/C21H32N6O5S/c1-10-15-14(11(2)28)19(30)27(15)16(20(31)32)17(10)33-12-8-13(24(3)9-12)18(29)25-4-6-26(7-5-25)21(22)23/h10-15,28H,4-9H2,1-3H3,(H3,22,23)(H,31,32)/t10?,11?,12?,13?,14?,15-/m0/s1
• InChIKey: ARVCHJPVCYTOEA-FFSGTFEZSA-N
• XLogP: -1.02
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	-1.02
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)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22881520) is (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)N1CCN(C(=O)C2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)[C@@H]4C3C)CN2C)CC1.

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

The InChIKey is ARVCHJPVCYTOEA-FFSGTFEZSA-N. The full InChI is InChI=1S/C21H32N6O5S/c1-10-15-14(11(2)28)19(30)27(15)16(20(31)32)17(10)33-12-8-13(24(3)9-12)18(29)25-4-6-26(7-5-25)21(22)23/h10-15,28H,4-9H2,1-3H3,(H3,22,23)(H,31,32)/t10?,11?,12?,13?,14?,15-/m0/s1.

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

(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22881520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).