(5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H19N4O5S2+ — CID 56984072

About (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56984072) has the molecular formula C16H19N4O5S2+ and a molecular weight of 411.49 g/mol. Its IUPAC name is (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 56984072
• Molecular Formula: C16H19N4O5S2+
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.08
• IUPAC Name: (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCn4c[n+](CC(N)=O)cc43)S[C@H]12
• InChI: InChI=1S/C16H18N4O5S2/c1-7(21)11-13(23)20-12(15(24)25)16(27-14(11)20)26-9-2-3-19-6-18(4-8(9)19)5-10(17)22/h4,6-7,9,11,14,21H,2-3,5H2,1H3,(H2-,17,22,24,25)/p+1/t7?,9?,11-,14+/m0/s1
• InChIKey: CTIPIJBLSYZQGU-XRBYAMRISA-O
• XLogP: -0.40
• TPSA: 129.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56984072) is (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCn4c[n+](CC(N)=O)cc43)S[C@H]12.

What is the InChIKey of (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is CTIPIJBLSYZQGU-XRBYAMRISA-O. The full InChI is InChI=1S/C16H18N4O5S2/c1-7(21)11-13(23)20-12(15(24)25)16(27-14(11)20)26-9-2-3-19-6-18(4-8(9)19)5-10(17)22/h4,6-7,9,11,14,21H,2-3,5H2,1H3,(H2-,17,22,24,25)/p+1/t7?,9?,11-,14+/m0/s1.

What are the key properties of (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 411.49 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56984072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).