(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H20N2O6S2 — CID 70432272

About (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70432272) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70432272
• Molecular Formula: C21H20N2O6S2
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.08
• IUPAC Name: (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccsc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C21H20N2O6S2/c1-21(2)15(19(26)27)23-17(25)14(18(23)31-21)22-16(24)13(11-8-9-30-10-11)20(28)29-12-6-4-3-5-7-12/h3-10,13-15,18H,1-2H3,(H,22,24)(H,26,27)/t13?,14?,15-,18+/m0/s1
• InChIKey: ZFFJCMPIPPJKKR-ZUBZBLCWSA-N
• XLogP: 2.07
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70432272) is (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccsc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZFFJCMPIPPJKKR-ZUBZBLCWSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-21(2)15(19(26)27)23-17(25)14(18(23)31-21)22-16(24)13(11-8-9-30-10-11)20(28)29-12-6-4-3-5-7-12/h3-10,13-15,18H,1-2H3,(H,22,24)(H,26,27)/t13?,14?,15-,18+/m0/s1.

What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70432272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).