BO 2669

HCID 178010

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Basic information

CAS: 158342-90-6
Standard SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C4CCN(C)CC4)C3)C(C)C12.Cl
InChIKey: OPWINLXQLSAJFD-UHFFFAOYSA-N
Molecular formula: C20H32ClN3O4S
Average molar mass: 446 g/mol
Monoisotopic mass: 445.1802054

Overview

structure in first source

Names & identifiers

Preferred name: BO 2669
IUPAC: 6-(1-hydroxyethyl)-4-methyl-3-[5-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

Names & synonyms

158342-90-6BO2669BO 2669BO-2669RefChem:1208366-(1-hydroxyethyl)-4-methyl-3-[5-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochlorideDTXSID409359086-(1-Hydroxyethyl)-4-methyl-3-{[5-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--hydrogen chloride (1/1)

Database identifiers

CAS: 158342-90-6
PubChem CID: 178010
DTXSID: DTXSID40935908

Properties

Computed structural properties

Topological polar surface area: 118 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 691

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