sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate

C26H25N2NaO6S — CID 69291409

About sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate

sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate (PubChem CID 69291409) has the molecular formula C26H25N2NaO6S and a molecular weight of 516.55 g/mol. Its IUPAC name is sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate.

Molecular Properties

• Compound Name: sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate
• PubChem CID: 69291409
• Molecular Formula: C26H25N2NaO6S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.13
• IUPAC Name: sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate
• SMILES: CC1(C)SC2C(NC(=O)C(C(=O)[O-])(c3ccccc3)c3ccc4c(c3)CCC4)C(=O)N2C1C(=O)O.[Na+]
• InChI: InChI=1S/C26H26N2O6S.Na/c1-25(2)19(22(30)31)28-20(29)18(21(28)35-25)27-23(32)26(24(33)34,16-9-4-3-5-10-16)17-12-11-14-7-6-8-15(14)13-17;/h3-5,9-13,18-19,21H,6-8H2,1-2H3,(H,27,32)(H,30,31)(H,33,34);/q;+1/p-1
• InChIKey: CXXMTXNIQMOLJV-UHFFFAOYSA-M
• XLogP: -2.15
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate?

The IUPAC name of sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate (CID 69291409) is sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate.

What is the SMILES notation for sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate?

The canonical SMILES for sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate is CC1(C)SC2C(NC(=O)C(C(=O)[O-])(c3ccccc3)c3ccc4c(c3)CCC4)C(=O)N2C1C(=O)O.[Na+].

What is the InChIKey of sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate?

The InChIKey is CXXMTXNIQMOLJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N2O6S.Na/c1-25(2)19(22(30)31)28-20(29)18(21(28)35-25)27-23(32)26(24(33)34,16-9-4-3-5-10-16)17-12-11-14-7-6-8-15(14)13-17;/h3-5,9-13,18-19,21H,6-8H2,1-2H3,(H,27,32)(H,30,31)(H,33,34);/q;+1/p-1.

What are the key properties of sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate?

sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate has a molecular weight of 516.55 g/mol, XLogP of -2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 69291409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).