bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate

C43H44N8O28 — CID 157086655

IUPACbis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1=O.NCCC(=O)O.NCCC(=O)O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)O1
InChIInChI=1S/C11H8N2O6.C9H8N2O7.C7H7NO4.C6H5NO4.C4H2O3.2C3H7NO2/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;9-5-1-2-6(10)8(5)4-3-7(11)12;1-11-6(10)7-4(8)2-3-5(7)9;5-3-1-2-4(6)7-3;2*4-2-1-3(5)6/h1-4H,5-6H2;1-4H2;1-2H,3-4H2,(H,11,12);2-3H,1H3;1-2H;2*1-2,4H2,(H,5,6)
InChIKeyAEDYTHFCZNSCJT-UHFFFAOYSA-N
MW1120.85 g/mol
LogP-4.52
Rot. Bonds13

About bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate

bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate (PubChem CID 157086655) has the molecular formula C43H44N8O28 and a molecular weight of 1120.85 g/mol. Its IUPAC name is bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Namebis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate
PubChem CID157086655
Molecular FormulaC43H44N8O28
Molecular Weight1120.85 g/mol
Exact Mass1120.23
IUPAC Namebis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1=O.NCCC(=O)O.NCCC(=O)O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)O1
InChIInChI=1S/C11H8N2O6.C9H8N2O7.C7H7NO4.C6H5NO4.C4H2O3.2C3H7NO2/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;9-5-1-2-6(10)8(5)4-3-7(11)12;1-11-6(10)7-4(8)2-3-5(7)9;5-3-1-2-4(6)7-3;2*4-2-1-3(5)6/h1-4H,5-6H2;1-4H2;1-2H,3-4H2,(H,11,12);2-3H,1H3;1-2H;2*1-2,4H2,(H,5,6)
InChIKeyAEDYTHFCZNSCJT-UHFFFAOYSA-N
XLogP-4.52
TPSA519.72 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.85
LogP ≤ 5-4.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate (CID 157086655) is bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate is COC(=O)N1C(=O)C=CC1=O.NCCC(=O)O.NCCC(=O)O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)C=CC1=O.O=C(O)CCN1C(=O)C=CC1=O.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)O1.
What is the InChIKey of bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate?
The InChIKey is AEDYTHFCZNSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6.C9H8N2O7.C7H7NO4.C6H5NO4.C4H2O3.2C3H7NO2/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;9-5-1-2-6(10)8(5)4-3-7(11)12;1-11-6(10)7-4(8)2-3-5(7)9;5-3-1-2-4(6)7-3;2*4-2-1-3(5)6/h1-4H,5-6H2;1-4H2;1-2H,3-4H2,(H,11,12);2-3H,1H3;1-2H;2*1-2,4H2,(H,5,6).
What are the key properties of bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate?
bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate has a molecular weight of 1120.85 g/mol, XLogP of -4.52, 13 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropanoic acid);bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;furan-2,5-dione;methyl 2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 157086655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).