(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate

C23H21BrN6O4S — CID 70605207

About (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate

(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate (PubChem CID 70605207) has the molecular formula C23H21BrN6O4S and a molecular weight of 557.43 g/mol. Its IUPAC name is (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

• Compound Name: (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
• PubChem CID: 70605207
• Molecular Formula: C23H21BrN6O4S
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.05
• IUPAC Name: (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(C(=O)Oc3cccc(Br)c3)c3ccccc3)C(=O)N2C1c1nn[nH]n1
• InChI: InChI=1S/C23H21BrN6O4S/c1-23(2)17(18-26-28-29-27-18)30-20(32)16(21(30)35-23)25-19(31)15(12-7-4-3-5-8-12)22(33)34-14-10-6-9-13(24)11-14/h3-11,15-17,21H,1-2H3,(H,25,31)(H,26,27,28,29)/t15?,16?,17?,21-/m1/s1
• InChIKey: RZXIGFMEVVKPEC-TXRRYJPOSA-N
• XLogP: 2.57
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate?

The IUPAC name of (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate (CID 70605207) is (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate.

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

The canonical SMILES for (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate is CC1(C)S[C@@H]2C(NC(=O)C(C(=O)Oc3cccc(Br)c3)c3ccccc3)C(=O)N2C1c1nn[nH]n1.

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

The InChIKey is RZXIGFMEVVKPEC-TXRRYJPOSA-N. The full InChI is InChI=1S/C23H21BrN6O4S/c1-23(2)17(18-26-28-29-27-18)30-20(32)16(21(30)35-23)25-19(31)15(12-7-4-3-5-8-12)22(33)34-14-10-6-9-13(24)11-14/h3-11,15-17,21H,1-2H3,(H,25,31)(H,26,27,28,29)/t15?,16?,17?,21-/m1/s1.

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

(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate has a molecular weight of 557.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 70605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).