(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H23N3O6S2 — CID 57246388

IUPAC(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCSc3ccncc3)[C@H](C)[C@H]12
InChIInChI=1S/C23H23N3O6S2/c1-13-19-18(14(2)27)22(28)25(19)20(21(13)34-12-33-17-7-9-24-10-8-17)23(29)32-11-15-3-5-16(6-4-15)26(30)31/h3-10,13-14,18-19,27H,11-12H2,1-2H3/t13-,14-,18-,19-/m1/s1
InChIKeyRXMSCFWTACMAJQ-TWKYDXJASA-N
MW501.59 g/mol
LogP3.59
Rot. Bonds9

About (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57246388) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57246388
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC Name(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCSc3ccncc3)[C@H](C)[C@H]12
InChIInChI=1S/C23H23N3O6S2/c1-13-19-18(14(2)27)22(28)25(19)20(21(13)34-12-33-17-7-9-24-10-8-17)23(29)32-11-15-3-5-16(6-4-15)26(30)31/h3-10,13-14,18-19,27H,11-12H2,1-2H3/t13-,14-,18-,19-/m1/s1
InChIKeyRXMSCFWTACMAJQ-TWKYDXJASA-N
XLogP3.59
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzylsulfanylmethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57203313
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (4S,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606741
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-(1H-imidazol-5-yl)ethylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57216569
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-b]pyridazin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57015589
(4-nitrophenyl)methyl (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56980994
(4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride
CID 10152665
(4-nitrophenyl)methyl (4R,5R,6S)-3-(2-chloroethoxycarbonyloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139703770
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-7-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10439226
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(methoxymethyl)-5-(methylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57217995
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(4-sulfamoylphenyl)sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131720383

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57246388) is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCSc3ccncc3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RXMSCFWTACMAJQ-TWKYDXJASA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-13-19-18(14(2)27)22(28)25(19)20(21(13)34-12-33-17-7-9-24-10-8-17)23(29)32-11-15-3-5-16(6-4-15)26(30)31/h3-10,13-14,18-19,27H,11-12H2,1-2H3/t13-,14-,18-,19-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).