(2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H21BrN2O5S — CID 57078698

About (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57078698) has the molecular formula C21H21BrN2O5S and a molecular weight of 493.38 g/mol. Its IUPAC name is (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 57078698
• Molecular Formula: C21H21BrN2O5S
• Molecular Weight: 493.38 g/mol
• Exact Mass: 492.04
• IUPAC Name: (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@H]2N(C(=O)C2(Br)C(O)C(=O)c2cccn2Cc2ccccc2)[C@H]1C(=O)O
• InChI: InChI=1S/C21H21BrN2O5S/c1-20(2)15(17(27)28)24-18(29)21(22,19(24)30-20)16(26)14(25)13-9-6-10-23(13)11-12-7-4-3-5-8-12/h3-10,15-16,19,26H,11H2,1-2H3,(H,27,28)/t15-,16?,19+,21?/m0/s1
• InChIKey: WHZTYLRXALWCHM-XTSFFQGUSA-N
• XLogP: 2.36
• TPSA: 99.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57078698) is (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(Br)C(O)C(=O)c2cccn2Cc2ccccc2)[C@H]1C(=O)O.

What is the InChIKey of (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is WHZTYLRXALWCHM-XTSFFQGUSA-N. The full InChI is InChI=1S/C21H21BrN2O5S/c1-20(2)15(17(27)28)24-18(29)21(22,19(24)30-20)16(26)14(25)13-9-6-10-23(13)11-12-7-4-3-5-8-12/h3-10,15-16,19,26H,11H2,1-2H3,(H,27,28)/t15-,16?,19+,21?/m0/s1.

What are the key properties of (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 493.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-[2-(1-benzylpyrrol-2-yl)-1-hydroxy-2-oxoethyl]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57078698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).