(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C41H49N3O13S3 — CID 88815581

IUPAC(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CS(=O)(=O)OC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H21N3O10S2.C18H28O3S/c1-38(32,33)36-17-13-37-22-19(24-18(27)12-34-16-5-3-2-4-6-16)21(28)25(22)20(17)23(29)35-11-14-7-9-15(10-8-14)26(30)31;1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h2-10,19,22H,11-13H2,1H3,(H,24,27);9-10,13,15H,3-8,11-12,14H2,1-2H3/t19?,22-;/m1./s1
InChIKeyJCYSTDIIOLCLHQ-YBRRAQHRSA-N
MW888.05 g/mol
LogP5.76
Rot. Bonds20

About (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 88815581) has the molecular formula C41H49N3O13S3 and a molecular weight of 888.05 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID88815581
Molecular FormulaC41H49N3O13S3
Molecular Weight888.05 g/mol
Exact Mass887.24
IUPAC Name(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CS(=O)(=O)OC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H21N3O10S2.C18H28O3S/c1-38(32,33)36-17-13-37-22-19(24-18(27)12-34-16-5-3-2-4-6-16)21(28)25(22)20(17)23(29)35-11-14-7-9-15(10-8-14)26(30)31;1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h2-10,19,22H,11-13H2,1H3,(H,24,27);9-10,13,15H,3-8,11-12,14H2,1-2H3/t19?,22-;/m1./s1
InChIKeyJCYSTDIIOLCLHQ-YBRRAQHRSA-N
XLogP5.76
TPSA206.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.05
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 88815581) is (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CS(=O)(=O)OC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is JCYSTDIIOLCLHQ-YBRRAQHRSA-N. The full InChI is InChI=1S/C23H21N3O10S2.C18H28O3S/c1-38(32,33)36-17-13-37-22-19(24-18(27)12-34-16-5-3-2-4-6-16)21(28)25(22)20(17)23(29)35-11-14-7-9-15(10-8-14)26(30)31;1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h2-10,19,22H,11-13H2,1H3,(H,24,27);9-10,13,15H,3-8,11-12,14H2,1-2H3/t19?,22-;/m1./s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 888.05 g/mol, XLogP of 5.76, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 88815581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).