(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate

C96H116Cl6N10O28 — CID 158485298

IUPAC(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1.C[C@H](NC(=O)C(O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)C(OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCOC1)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C40H51Cl3N4O10.C23H28N2O6.C17H25Cl3N2O5.C16H12N2O7/c1-24(45-37(52)57-38(3,4)5)30-14-13-27-12-11-26(18-31(27)46-30)15-16-39(20-53-23-54-21-39)36(51)56-32(28-8-6-9-28)33(48)44-25(2)34(49)47-17-7-10-29(19-47)35(50)55-22-40(41,42)43;1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23;1-10(21-14(24)13(23)11-4-2-5-11)15(25)22-7-3-6-12(8-22)16(26)27-9-17(18,19)20;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h11-16,18,24-25,28-29,32H,6-10,17,19-23H2,1-5H3,(H,44,48)(H,45,52);5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27);10-13,23H,2-9H2,1H3,(H,21,24);3-8H,1-2H3/b16-15+;10-9+;;/t24-,25+,29-,32?;15-;10-,12+,13?;/m110./s1
InChIKeyHIAGAYHMONKISE-STJRIHLUSA-N
MW2070.74 g/mol
LogP15.02
Rot. Bonds27

About (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate

(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 158485298) has the molecular formula C96H116Cl6N10O28 and a molecular weight of 2070.74 g/mol. Its IUPAC name is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID158485298
Molecular FormulaC96H116Cl6N10O28
Molecular Weight2070.74 g/mol
Exact Mass2066.61
IUPAC Name(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1.C[C@H](NC(=O)C(O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)C(OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCOC1)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C40H51Cl3N4O10.C23H28N2O6.C17H25Cl3N2O5.C16H12N2O7/c1-24(45-37(52)57-38(3,4)5)30-14-13-27-12-11-26(18-31(27)46-30)15-16-39(20-53-23-54-21-39)36(51)56-32(28-8-6-9-28)33(48)44-25(2)34(49)47-17-7-10-29(19-47)35(50)55-22-40(41,42)43;1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23;1-10(21-14(24)13(23)11-4-2-5-11)15(25)22-7-3-6-12(8-22)16(26)27-9-17(18,19)20;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h11-16,18,24-25,28-29,32H,6-10,17,19-23H2,1-5H3,(H,44,48)(H,45,52);5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27);10-13,23H,2-9H2,1H3,(H,21,24);3-8H,1-2H3/b16-15+;10-9+;;/t24-,25+,29-,32?;15-;10-,12+,13?;/m110./s1
InChIKeyHIAGAYHMONKISE-STJRIHLUSA-N
XLogP15.02
TPSA504.26 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.74
LogP ≤ 515.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate (CID 158485298) is (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1.C[C@H](NC(=O)C(O)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)C(OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)COCOC1)C1CCC1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is HIAGAYHMONKISE-STJRIHLUSA-N. The full InChI is InChI=1S/C40H51Cl3N4O10.C23H28N2O6.C17H25Cl3N2O5.C16H12N2O7/c1-24(45-37(52)57-38(3,4)5)30-14-13-27-12-11-26(18-31(27)46-30)15-16-39(20-53-23-54-21-39)36(51)56-32(28-8-6-9-28)33(48)44-25(2)34(49)47-17-7-10-29(19-47)35(50)55-22-40(41,42)43;1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23;1-10(21-14(24)13(23)11-4-2-5-11)15(25)22-7-3-6-12(8-22)16(26)27-9-17(18,19)20;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h11-16,18,24-25,28-29,32H,6-10,17,19-23H2,1-5H3,(H,44,48)(H,45,52);5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27);10-13,23H,2-9H2,1H3,(H,21,24);3-8H,1-2H3/b16-15+;10-9+;;/t24-,25+,29-,32?;15-;10-,12+,13?;/m110./s1.
What are the key properties of (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate?
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 2070.74 g/mol, XLogP of 15.02, 27 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[(2-cyclobutyl-2-hydroxyacetyl)amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[2-cyclobutyl-2-[5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carbonyl]oxyacetyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 158485298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).