acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate

C87H101N19O33S6 — CID 158896681

IUPACacetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate
SMILESCC(=O)OC(C)=O.N.NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-].NC(=O)c1cccc(N)c1N.NC(=O)c1cccc(NC(=O)CCCCC2CCSS2)c1N.NC(=O)c1cccc([N+](=O)[O-])c1N.NC(=O)c1cccc2[nH]c(CCCCC3CCSS3)nc12.Nc1c(C(=O)O)cccc1[N+](=O)[O-].O.O=C(O)CCCCC1CCSS1.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2S2.C15H19N3OS2.C8H6N2O5.C8H5NO6.C8H3NO5.C8H14O2S2.C7H7N3O3.C7H9N3O.C7H6N2O4.C4H6O3.H3N.H2O/c16-14-11(15(17)20)5-3-6-12(14)18-13(19)7-2-1-4-10-8-9-21-22-10;16-15(19)11-5-3-6-12-14(11)18-13(17-12)7-2-1-4-10-8-9-20-21-10;9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;9-8(10)4-2-1-3-7-5-6-11-12-7;8-6-4(7(9)11)2-1-3-5(6)10(12)13;8-5-3-1-2-4(6(5)9)7(10)11;8-6-4(7(10)11)2-1-3-5(6)9(12)13;1-3(5)7-4(2)6;;/h3,5-6,10H,1-2,4,7-9,16H2,(H2,17,20)(H,18,19);3,5-6,10H,1-2,4,7-9H2,(H2,16,19)(H,17,18);1-3H,(H2,9,11)(H,12,13);1-3H,(H,10,11)(H,12,13);1-3H;7H,1-6H2,(H,9,10);1-3H,8H2,(H2,9,11);1-3H,8-9H2,(H2,10,11);1-3H,8H2,(H,10,11);1-2H3;1H3;1H2
InChIKeyOSZUHTKACRFONG-UHFFFAOYSA-N
MW2133.27 g/mol
LogP12.16
Rot. Bonds30

About acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate

acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate (PubChem CID 158896681) has the molecular formula C87H101N19O33S6 and a molecular weight of 2133.27 g/mol. Its IUPAC name is acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate.

Molecular Properties

Compound Nameacetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate
PubChem CID158896681
Molecular FormulaC87H101N19O33S6
Molecular Weight2133.27 g/mol
Exact Mass2131.51
IUPAC Nameacetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate
SMILESCC(=O)OC(C)=O.N.NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-].NC(=O)c1cccc(N)c1N.NC(=O)c1cccc(NC(=O)CCCCC2CCSS2)c1N.NC(=O)c1cccc([N+](=O)[O-])c1N.NC(=O)c1cccc2[nH]c(CCCCC3CCSS3)nc12.Nc1c(C(=O)O)cccc1[N+](=O)[O-].O.O=C(O)CCCCC1CCSS1.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2S2.C15H19N3OS2.C8H6N2O5.C8H5NO6.C8H3NO5.C8H14O2S2.C7H7N3O3.C7H9N3O.C7H6N2O4.C4H6O3.H3N.H2O/c16-14-11(15(17)20)5-3-6-12(14)18-13(19)7-2-1-4-10-8-9-21-22-10;16-15(19)11-5-3-6-12-14(11)18-13(17-12)7-2-1-4-10-8-9-20-21-10;9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;9-8(10)4-2-1-3-7-5-6-11-12-7;8-6-4(7(9)11)2-1-3-5(6)10(12)13;8-5-3-1-2-4(6(5)9)7(10)11;8-6-4(7(10)11)2-1-3-5(6)9(12)13;1-3(5)7-4(2)6;;/h3,5-6,10H,1-2,4,7-9,16H2,(H2,17,20)(H,18,19);3,5-6,10H,1-2,4,7-9H2,(H2,16,19)(H,17,18);1-3H,(H2,9,11)(H,12,13);1-3H,(H,10,11)(H,12,13);1-3H;7H,1-6H2,(H,9,10);1-3H,8H2,(H2,9,11);1-3H,8-9H2,(H2,10,11);1-3H,8H2,(H,10,11);1-2H3;1H3;1H2
InChIKeyOSZUHTKACRFONG-UHFFFAOYSA-N
XLogP12.16
TPSA958.77 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.27
LogP ≤ 512.16
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate with MolForge

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Related Compounds

sodium;dichlorotin;methane;methanol;methyl 2-amino-3-nitrobenzoate;methyl 2,3-diaminobenzoate;bis(methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylate);2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;hydroxide;hydrate
CID 158670394
2-[(4-amino-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid;3-nitrobenzene-1,2-diamine;2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 158733178
acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid
CID 159165062
Azanium;2-amino-3-nitrobenzoic acid;2,3-diaminobenzoate;8,16,24,32,33,34,35,36-octazanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-1(32),2(7),3,5,8,10(15),11,13,16,18(23),19,21,24,26(31),27,29-hexadecaene
CID 160268229

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate?
The IUPAC name of acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate (CID 158896681) is acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate.
What is the SMILES notation for acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate?
The canonical SMILES for acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate is CC(=O)OC(C)=O.N.NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-].NC(=O)c1cccc(N)c1N.NC(=O)c1cccc(NC(=O)CCCCC2CCSS2)c1N.NC(=O)c1cccc([N+](=O)[O-])c1N.NC(=O)c1cccc2[nH]c(CCCCC3CCSS3)nc12.Nc1c(C(=O)O)cccc1[N+](=O)[O-].O.O=C(O)CCCCC1CCSS1.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate?
The InChIKey is OSZUHTKACRFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2.C15H19N3OS2.C8H6N2O5.C8H5NO6.C8H3NO5.C8H14O2S2.C7H7N3O3.C7H9N3O.C7H6N2O4.C4H6O3.H3N.H2O/c16-14-11(15(17)20)5-3-6-12(14)18-13(19)7-2-1-4-10-8-9-21-22-10;16-15(19)11-5-3-6-12-14(11)18-13(17-12)7-2-1-4-10-8-9-20-21-10;9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;9-8(10)4-2-1-3-7-5-6-11-12-7;8-6-4(7(9)11)2-1-3-5(6)10(12)13;8-5-3-1-2-4(6(5)9)7(10)11;8-6-4(7(10)11)2-1-3-5(6)9(12)13;1-3(5)7-4(2)6;;/h3,5-6,10H,1-2,4,7-9,16H2,(H2,17,20)(H,18,19);3,5-6,10H,1-2,4,7-9H2,(H2,16,19)(H,17,18);1-3H,(H2,9,11)(H,12,13);1-3H,(H,10,11)(H,12,13);1-3H;7H,1-6H2,(H,9,10);1-3H,8H2,(H2,9,11);1-3H,8-9H2,(H2,10,11);1-3H,8H2,(H,10,11);1-2H3;1H3;1H2.
What are the key properties of acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate?
acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate has a molecular weight of 2133.27 g/mol, XLogP of 12.16, 30 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-amino-3-[5-(dithiolan-3-yl)pentanoylamino]benzamide;2-amino-3-nitrobenzamide;2-amino-3-nitrobenzoic acid;azane;2-carbamoyl-3-nitrobenzoic acid;2,3-diaminobenzamide;2-[4-(dithiolan-3-yl)butyl]-1H-benzimidazole-4-carboxamide;5-(dithiolan-3-yl)pentanoic acid;4-nitro-2-benzofuran-1,3-dione;3-nitrophthalic acid;hydrate is sourced from PubChem (CID 158896681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).