4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide

C17H16BrN3O5S — CID 88766725

IUPAC4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide
SMILESO=C(CBr)CC(=O)NC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2C=CCS[C@H]21
InChIInChI=1S/C17H16BrN3O5S/c18-10-13(22)8-14(23)19-17(15(24)20-6-1-7-27-16(17)20)9-11-2-4-12(5-3-11)21(25)26/h1-6,16H,7-10H2,(H,19,23)/t16-,17?/m0/s1
InChIKeyGWMMEOPZXSGEKG-BHWOMJMDSA-N
MW454.30 g/mol
LogP1.78
Rot. Bonds7

About 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide

4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide (PubChem CID 88766725) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide.

Molecular Properties

Compound Name4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide
PubChem CID88766725
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC Name4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide
SMILESO=C(CBr)CC(=O)NC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2C=CCS[C@H]21
InChIInChI=1S/C17H16BrN3O5S/c18-10-13(22)8-14(23)19-17(15(24)20-6-1-7-27-16(17)20)9-11-2-4-12(5-3-11)21(25)26/h1-6,16H,7-10H2,(H,19,23)/t16-,17?/m0/s1
InChIKeyGWMMEOPZXSGEKG-BHWOMJMDSA-N
XLogP1.78
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-[(4-bromo-3-oxobutanoyl)amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004955
2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
CID 154559005
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
CID 132990264
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide?
The IUPAC name of 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide (CID 88766725) is 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide.
What is the SMILES notation for 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide?
The canonical SMILES for 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide is O=C(CBr)CC(=O)NC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2C=CCS[C@H]21.
What is the InChIKey of 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide?
The InChIKey is GWMMEOPZXSGEKG-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c18-10-13(22)8-14(23)19-17(15(24)20-6-1-7-27-16(17)20)9-11-2-4-12(5-3-11)21(25)26/h1-6,16H,7-10H2,(H,19,23)/t16-,17?/m0/s1.
What are the key properties of 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide?
4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide has a molecular weight of 454.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6S)-7-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-3-oxobutanamide is sourced from PubChem (CID 88766725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).