(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H21BrN2O8S2 — CID 22826377

IUPAC(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(SC(Br)CNC(C)=O)C[C@H]12
InChIInChI=1S/C15H21BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h7,9,11-12H,4-6H2,1-3H3,(H,17,19)(H,21,22)/t7-,9+,11?,12-/m0/s1
InChIKeyIJHRXXURAFAIPS-WLPPTZLTSA-N
MW501.38 g/mol
LogP0.79
Rot. Bonds10

About (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22826377) has the molecular formula C15H21BrN2O8S2 and a molecular weight of 501.38 g/mol. Its IUPAC name is (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22826377
Molecular FormulaC15H21BrN2O8S2
Molecular Weight501.38 g/mol
Exact Mass499.99
IUPAC Name(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(SC(Br)CNC(C)=O)C[C@H]12
InChIInChI=1S/C15H21BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h7,9,11-12H,4-6H2,1-3H3,(H,17,19)(H,21,22)/t7-,9+,11?,12-/m0/s1
InChIKeyIJHRXXURAFAIPS-WLPPTZLTSA-N
XLogP0.79
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22826377) is (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(SC(Br)CNC(C)=O)C[C@H]12.
What is the InChIKey of (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IJHRXXURAFAIPS-WLPPTZLTSA-N. The full InChI is InChI=1S/C15H21BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h7,9,11-12H,4-6H2,1-3H3,(H,17,19)(H,21,22)/t7-,9+,11?,12-/m0/s1.
What are the key properties of (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 501.38 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).