(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

C18H16BrN3O7S — CID 154004955

IUPAC(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
SMILESO=C(CBr)CC(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C18H16BrN3O7S/c19-8-11(23)6-14(24)20-15-16(25)21-13(18(26)27)7-12(30-17(15)21)5-9-1-3-10(4-2-9)22(28)29/h1-4,7,12,15,17H,5-6,8H2,(H,20,24)(H,26,27)/t12?,15?,17-/m1/s1
InChIKeyJXYNUHUAKIFWKQ-MWHAMWOXSA-N
MW498.31 g/mol
LogP1.23
Rot. Bonds8

About (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

(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 (PubChem CID 154004955) has the molecular formula C18H16BrN3O7S and a molecular weight of 498.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154004955
Molecular FormulaC18H16BrN3O7S
Molecular Weight498.31 g/mol
Exact Mass496.99
IUPAC Name(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
SMILESO=C(CBr)CC(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C18H16BrN3O7S/c19-8-11(23)6-14(24)20-15-16(25)21-13(18(26)27)7-12(30-17(15)21)5-9-1-3-10(4-2-9)22(28)29/h1-4,7,12,15,17H,5-6,8H2,(H,20,24)(H,26,27)/t12?,15?,17-/m1/s1
InChIKeyJXYNUHUAKIFWKQ-MWHAMWOXSA-N
XLogP1.23
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004789
(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
(6R,7S)-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710303
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
(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11280588
(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54499171
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
(4-nitrophenyl)methyl (6S)-3-morpholin-4-yl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54116311
(4-nitrophenyl)methyl (6S)-4-(2-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54204465
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798936

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CBr)CC(=O)NC1C(=O)N2C(C(=O)O)=CC(Cc3ccc([N+](=O)[O-])cc3)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is JXYNUHUAKIFWKQ-MWHAMWOXSA-N. The full InChI is InChI=1S/C18H16BrN3O7S/c19-8-11(23)6-14(24)20-15-16(25)21-13(18(26)27)7-12(30-17(15)21)5-9-1-3-10(4-2-9)22(28)29/h1-4,7,12,15,17H,5-6,8H2,(H,20,24)(H,26,27)/t12?,15?,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.31 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154004955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).