3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H33N3O8S — CID 88671870

About 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88671870) has the molecular formula C20H33N3O8S and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88671870
• Molecular Formula: C20H33N3O8S
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C1CC(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)C2C(=O)O
• InChI: InChI=1S/C20H33N3O8S/c1-10(24)14-11-8-12(15(19(29)30)23(11)18(14)28)31-9-20(2,3)16(26)17(27)22-5-4-13(25)21-6-7-32/h10-12,14-16,24,26,32H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)
• InChIKey: DKRGSHNIZYDMDO-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 165.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88671870) is 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(O)C1C(=O)N2C1CC(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)C2C(=O)O.

What is the InChIKey of 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is DKRGSHNIZYDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O8S/c1-10(24)14-11-8-12(15(19(29)30)23(11)18(14)28)31-9-20(2,3)16(26)17(27)22-5-4-13(25)21-6-7-32/h10-12,14-16,24,26,32H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30).

What are the key properties of 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of -1.62, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88671870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).