bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid

C78H76N8O33S2 — CID 158881545

IUPACbis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid
SMILESCC(=O)Nc1cccc2c1C(=O)OC2=O.CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.Nc1cccc(C(=O)O)c1C(=O)O.Nc1cccc(C(=O)O)c1C(=O)O.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C22H24N2O7S.C12H19NO4S.2C10H7NO4.C8H5NO6.2C8H7NO4/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;2*1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;2*9-5-3-1-2-4(7(10)11)6(5)8(12)13/h6-11,17H,5,12H2,1-4H3,(H,23,25);5-7,10H,4,8,13H2,1-3H3;2*2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);2*1-3H,9H2,(H,10,11)(H,12,13)/t17-;10-;;;;;/m11...../s1
InChIKeyJDBXFNXYARMCRJ-VTYGLDNGSA-N
MW1717.62 g/mol
LogP7.81
Rot. Bonds23

About bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid

bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid (PubChem CID 158881545) has the molecular formula C78H76N8O33S2 and a molecular weight of 1717.62 g/mol. Its IUPAC name is bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid.

Molecular Properties

Compound Namebis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid
PubChem CID158881545
Molecular FormulaC78H76N8O33S2
Molecular Weight1717.62 g/mol
Exact Mass1716.40
IUPAC Namebis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid
SMILESCC(=O)Nc1cccc2c1C(=O)OC2=O.CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.Nc1cccc(C(=O)O)c1C(=O)O.Nc1cccc(C(=O)O)c1C(=O)O.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C22H24N2O7S.C12H19NO4S.2C10H7NO4.C8H5NO6.2C8H7NO4/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;2*1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;2*9-5-3-1-2-4(7(10)11)6(5)8(12)13/h6-11,17H,5,12H2,1-4H3,(H,23,25);5-7,10H,4,8,13H2,1-3H3;2*2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);2*1-3H,9H2,(H,10,11)(H,12,13)/t17-;10-;;;;;/m11...../s1
InChIKeyJDBXFNXYARMCRJ-VTYGLDNGSA-N
XLogP7.81
TPSA661.62 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001717.62
LogP ≤ 57.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
CID 159388969
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
CID 161229853
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307

Frequently Asked Questions

What is the IUPAC name of bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid?
The IUPAC name of bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid (CID 158881545) is bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid.
What is the SMILES notation for bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid?
The canonical SMILES for bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid is CC(=O)Nc1cccc2c1C(=O)OC2=O.CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.Nc1cccc(C(=O)O)c1C(=O)O.Nc1cccc(C(=O)O)c1C(=O)O.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid?
The InChIKey is JDBXFNXYARMCRJ-VTYGLDNGSA-N. The full InChI is InChI=1S/C22H24N2O7S.C12H19NO4S.2C10H7NO4.C8H5NO6.2C8H7NO4/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;2*1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;2*9-5-3-1-2-4(7(10)11)6(5)8(12)13/h6-11,17H,5,12H2,1-4H3,(H,23,25);5-7,10H,4,8,13H2,1-3H3;2*2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13);2*1-3H,9H2,(H,10,11)(H,12,13)/t17-;10-;;;;;/m11...../s1.
What are the key properties of bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid?
bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid has a molecular weight of 1717.62 g/mol, XLogP of 7.81, 23 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid is sourced from PubChem (CID 158881545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).