1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid

C57H66N8O21 — CID 161394431

IUPAC1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid
SMILESC.Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C(O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C1CCN1.O=C1COCC(=O)O1
InChIInChI=1S/C16H18N2O6.C12H12N2O4.C12H14N2O2.C9H9NO4.C4H4O4.C3H5NO.CH4/c19-13(9-24-10-16(22)23)17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-15(18)21;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;5-3-1-2-4-3;/h1-2,4-5H,3,6-10H2,(H,17,19)(H,22,23);1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1-2H2,(H,4,5);1H4
InChIKeyVTKIBJNGSXCRGD-UHFFFAOYSA-N
MW1199.19 g/mol
LogP3.51
Rot. Bonds19

About 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid

1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid (PubChem CID 161394431) has the molecular formula C57H66N8O21 and a molecular weight of 1199.19 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid
PubChem CID161394431
Molecular FormulaC57H66N8O21
Molecular Weight1199.19 g/mol
Exact Mass1198.43
IUPAC Name1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid
SMILESC.Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C(O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C1CCN1.O=C1COCC(=O)O1
InChIInChI=1S/C16H18N2O6.C12H12N2O4.C12H14N2O2.C9H9NO4.C4H4O4.C3H5NO.CH4/c19-13(9-24-10-16(22)23)17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-15(18)21;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;5-3-1-2-4-3;/h1-2,4-5H,3,6-10H2,(H,17,19)(H,22,23);1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1-2H2,(H,4,5);1H4
InChIKeyVTKIBJNGSXCRGD-UHFFFAOYSA-N
XLogP3.51
TPSA419.07 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.19
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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'}

Analyze 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid?
The IUPAC name of 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid (CID 161394431) is 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid.
What is the SMILES notation for 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid?
The canonical SMILES for 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid is C.Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1=O.O=C(O)CCc1ccc([N+](=O)[O-])cc1.O=C(O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1.O=C1CCN1.O=C1COCC(=O)O1.
What is the InChIKey of 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid?
The InChIKey is VTKIBJNGSXCRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6.C12H12N2O4.C12H14N2O2.C9H9NO4.C4H4O4.C3H5NO.CH4/c19-13(9-24-10-16(22)23)17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-15(18)21;15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18;13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;5-3-1-7-2-4(6)8-3;5-3-1-2-4-3;/h1-2,4-5H,3,6-10H2,(H,17,19)(H,22,23);1-2,4-5H,3,6-8H2;1-2,4-5H,3,6-8,13H2;1-2,4-5H,3,6H2,(H,11,12);1-2H2;1-2H2,(H,4,5);1H4.
What are the key properties of 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid?
1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid has a molecular weight of 1199.19 g/mol, XLogP of 3.51, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;1,4-dioxane-2,6-dione;methane;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid is sourced from PubChem (CID 161394431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).