bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

C22H18N4O9S — CID 22789276

IUPACbis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C22H18N4O9S/c23-17-19(27)24-18(22(29)35-10-13-3-7-15(8-4-13)26(32)33)16(11-36-20(17)24)21(28)34-9-12-1-5-14(6-2-12)25(30)31/h1-8,17,20H,9-11,23H2/t17?,20-/m0/s1
InChIKeyDKIPIHQGKCXUGF-OZBJMMHXSA-N
MW514.47 g/mol
LogP1.79
Rot. Bonds8

About bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 22789276) has the molecular formula C22H18N4O9S and a molecular weight of 514.47 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
PubChem CID22789276
Molecular FormulaC22H18N4O9S
Molecular Weight514.47 g/mol
Exact Mass514.08
IUPAC Namebis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C22H18N4O9S/c23-17-19(27)24-18(22(29)35-10-13-3-7-15(8-4-13)26(32)33)16(11-36-20(17)24)21(28)34-9-12-1-5-14(6-2-12)25(30)31/h1-8,17,20H,9-11,23H2/t17?,20-/m0/s1
InChIKeyDKIPIHQGKCXUGF-OZBJMMHXSA-N
XLogP1.79
TPSA185.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (6R)-7-amino-3-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559261
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
(4-nitrophenyl)methyl (6R)-7-amino-8-oxo-3-thiomorpholin-4-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632322
(4-nitrophenyl)methyl (6R)-7-amino-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88729380
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(6R)-7-amino-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70491940
(4-methoxyphenyl)methyl 7-amino-3-[(4-nitrophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159327798
(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70614811
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 22789276) is bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@@H]12.
What is the InChIKey of bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The InChIKey is DKIPIHQGKCXUGF-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H18N4O9S/c23-17-19(27)24-18(22(29)35-10-13-3-7-15(8-4-13)26(32)33)16(11-36-20(17)24)21(28)34-9-12-1-5-14(6-2-12)25(30)31/h1-8,17,20H,9-11,23H2/t17?,20-/m0/s1.
What are the key properties of bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 514.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 22789276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).