benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19BrN2O4S — CID 100916446

IUPACbenzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(Br)CS[C@H]12
InChIInChI=1S/C22H19BrN2O4S/c23-16-13-30-21-18(24-17(26)11-14-7-3-1-4-8-14)20(27)25(21)19(16)22(28)29-12-15-9-5-2-6-10-15/h1-10,18,21H,11-13H2,(H,24,26)/t18-,21-/m1/s1
InChIKeyLCZJEDCZRDLNKT-WIYYLYMNSA-N
MW487.38 g/mol
LogP2.98
Rot. Bonds6

About benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 100916446) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID100916446
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Namebenzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(Br)CS[C@H]12
InChIInChI=1S/C22H19BrN2O4S/c23-16-13-30-21-18(24-17(26)11-14-7-3-1-4-8-14)20(27)25(21)19(16)22(28)29-12-15-9-5-2-6-10-15/h1-10,18,21H,11-13H2,(H,24,26)/t18-,21-/m1/s1
InChIKeyLCZJEDCZRDLNKT-WIYYLYMNSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(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
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100982921
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 100916446) is benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(Br)CS[C@H]12.
What is the InChIKey of benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LCZJEDCZRDLNKT-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c23-16-13-30-21-18(24-17(26)11-14-7-3-1-4-8-14)20(27)25(21)19(16)22(28)29-12-15-9-5-2-6-10-15/h1-10,18,21H,11-13H2,(H,24,26)/t18-,21-/m1/s1.
What are the key properties of benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 487.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 100916446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).