(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H23N3O9S2 — CID 88646116

IUPAC(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCS(=O)(=O)OC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C23H23N3O9S2/c1-37(32,33)35-23(22(29)34-12-16-7-9-17(10-8-16)26(30)31)13-25-20(28)19(21(25)36-14-23)24-18(27)11-15-5-3-2-4-6-15/h2-10,19,21H,11-14H2,1H3,(H,24,27)/t19?,21-,23?/m1/s1
InChIKeyNGJCPMQTXKPARP-YUVVGHDESA-N
MW549.58 g/mol
LogP1.00
Rot. Bonds9

About (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88646116) has the molecular formula C23H23N3O9S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88646116
Molecular FormulaC23H23N3O9S2
Molecular Weight549.58 g/mol
Exact Mass549.09
IUPAC Name(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCS(=O)(=O)OC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C23H23N3O9S2/c1-37(32,33)35-23(22(29)34-12-16-7-9-17(10-8-16)26(30)31)13-25-20(28)19(21(25)36-14-23)24-18(27)11-15-5-3-2-4-6-15/h2-10,19,21H,11-14H2,1H3,(H,24,27)/t19?,21-,23?/m1/s1
InChIKeyNGJCPMQTXKPARP-YUVVGHDESA-N
XLogP1.00
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-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 (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(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
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
benzhydryl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88815884
methylsulfanylmethyl (6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70361136
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70636784
(4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54119937
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(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 (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88646116) is (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CS(=O)(=O)OC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is NGJCPMQTXKPARP-YUVVGHDESA-N. The full InChI is InChI=1S/C23H23N3O9S2/c1-37(32,33)35-23(22(29)34-12-16-7-9-17(10-8-16)26(30)31)13-25-20(28)19(21(25)36-14-23)24-18(27)11-15-5-3-2-4-6-15/h2-10,19,21H,11-14H2,1H3,(H,24,27)/t19?,21-,23?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).