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

C15H17BrN2O5S — CID 57235712

IUPAC(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cccc1C(O)C(=O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C15H17BrN2O5S/c1-14(2)9(11(21)22)18-12(23)15(16,13(18)24-14)10(20)8(19)7-5-4-6-17(7)3/h4-6,8-9,13,19H,1-3H3,(H,21,22)/t8?,9-,13+,15?/m0/s1
InChIKeyDYDBOOONIFXBON-OKVLQIECSA-N
MW417.28 g/mol
LogP0.91
Rot. Bonds4

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

(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57235712) has the molecular formula C15H17BrN2O5S and a molecular weight of 417.28 g/mol. Its IUPAC name is (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57235712
Molecular FormulaC15H17BrN2O5S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Name(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cccc1C(O)C(=O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C15H17BrN2O5S/c1-14(2)9(11(21)22)18-12(23)15(16,13(18)24-14)10(20)8(19)7-5-4-6-17(7)3/h4-6,8-9,13,19H,1-3H3,(H,21,22)/t8?,9-,13+,15?/m0/s1
InChIKeyDYDBOOONIFXBON-OKVLQIECSA-N
XLogP0.91
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57235712) is (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-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-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1cccc1C(O)C(=O)C1(Br)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DYDBOOONIFXBON-OKVLQIECSA-N. The full InChI is InChI=1S/C15H17BrN2O5S/c1-14(2)9(11(21)22)18-12(23)15(16,13(18)24-14)10(20)8(19)7-5-4-6-17(7)3/h4-6,8-9,13,19H,1-3H3,(H,21,22)/t8?,9-,13+,15?/m0/s1.
What are the key properties of (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 417.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-bromo-6-[2-hydroxy-2-(1-methylpyrrol-2-yl)acetyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57235712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).