3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H24N2O6S — CID 12877820

IUPAC3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(C(=O)OCc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyXISLDFJJHQQSDZ-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.15
Rot. Bonds7

About 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12877820) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID12877820
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(C(=O)OCc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyXISLDFJJHQQSDZ-UHFFFAOYSA-N
XLogP2.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12877820) is 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(C(=O)OCc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O.
What is the InChIKey of 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XISLDFJJHQQSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30).
What are the key properties of 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 468.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12877820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).