2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H32N4O6S — CID 11584547

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11584547) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 11584547
• Molecular Formula: C26H32N4O6S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)CCNc3cccc4cccnc34)[C@H]2SC1(C)C
• InChI: InChI=1S/C26H32N4O6S/c1-25(2,3)24(34)36-14-35-23(33)20-26(4,5)37-22-19(21(32)30(20)22)29-17(31)11-13-27-16-10-6-8-15-9-7-12-28-18(15)16/h6-10,12,19-20,22,27H,11,13-14H2,1-5H3,(H,29,31)/t19-,20+,22-/m1/s1
• InChIKey: OUZCGIDWCSHSRQ-RZUBCFFCSA-N
• XLogP: 2.67
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11584547) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)CCNc3cccc4cccnc34)[C@H]2SC1(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is OUZCGIDWCSHSRQ-RZUBCFFCSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-25(2,3)24(34)36-14-35-23(33)20-26(4,5)37-22-19(21(32)30(20)22)29-17(31)11-13-27-16-10-6-8-15-9-7-12-28-18(15)16/h6-10,12,19-20,22,27H,11,13-14H2,1-5H3,(H,29,31)/t19-,20+,22-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[3-(quinolin-8-ylamino)propanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11584547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).