(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid

C24H22N2O5S3 — CID 54201571

About (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid

(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid (PubChem CID 54201571) has the molecular formula C24H22N2O5S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
• PubChem CID: 54201571
• Molecular Formula: C24H22N2O5S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.07
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)(C(=S)S)[C@H]2SC1
• InChI: InChI=1S/C24H22N2O5S3/c1-14(27)30-12-17-13-34-22-24(25,23(32)33)21(29)26(22)18(17)20(28)31-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19,22H,12-13,25H2,1H3,(H,32,33)/t22-,24?/m1/s1
• InChIKey: PPPWWQAXXQUDSQ-LETIRJCYSA-N
• XLogP: 3.01
• TPSA: 98.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid (CID 54201571) is (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)(C(=S)S)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid?

The InChIKey is PPPWWQAXXQUDSQ-LETIRJCYSA-N. The full InChI is InChI=1S/C24H22N2O5S3/c1-14(27)30-12-17-13-34-22-24(25,23(32)33)21(29)26(22)18(17)20(28)31-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19,22H,12-13,25H2,1H3,(H,32,33)/t22-,24?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid?

(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid has a molecular weight of 514.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid is sourced from PubChem (CID 54201571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).