4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C44H35N3O16 — CID 158079244

IUPAC4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNCCCC(=O)O.O=C(O)CCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCC(=O)O)C4=O)cc2C1=O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C24H20N2O8.C16H6O6.C4H9NO2/c27-19(28)3-1-9-25-21(31)15-7-5-13(11-17(15)23(25)33)14-6-8-16-18(12-14)24(34)26(22(16)32)10-2-4-20(29)30;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;5-3-1-2-4(6)7/h5-8,11-12H,1-4,9-10H2,(H,27,28)(H,29,30);1-6H;1-3,5H2,(H,6,7)
InChIKeyFMTAUAXAYQPOPA-UHFFFAOYSA-N
MW861.77 g/mol
LogP4.06
Rot. Bonds13

About 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 158079244) has the molecular formula C44H35N3O16 and a molecular weight of 861.77 g/mol. Its IUPAC name is 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID158079244
Molecular FormulaC44H35N3O16
Molecular Weight861.77 g/mol
Exact Mass861.20
IUPAC Name4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNCCCC(=O)O.O=C(O)CCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCC(=O)O)C4=O)cc2C1=O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C24H20N2O8.C16H6O6.C4H9NO2/c27-19(28)3-1-9-25-21(31)15-7-5-13(11-17(15)23(25)33)14-6-8-16-18(12-14)24(34)26(22(16)32)10-2-4-20(29)30;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;5-3-1-2-4(6)7/h5-8,11-12H,1-4,9-10H2,(H,27,28)(H,29,30);1-6H;1-3,5H2,(H,6,7)
InChIKeyFMTAUAXAYQPOPA-UHFFFAOYSA-N
XLogP4.06
TPSA299.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.77
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride
CID 167631347
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
CID 67477596
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione
CID 160502704
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 158079244) is 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is NCCCC(=O)O.O=C(O)CCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCC(=O)O)C4=O)cc2C1=O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is FMTAUAXAYQPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8.C16H6O6.C4H9NO2/c27-19(28)3-1-9-25-21(31)15-7-5-13(11-17(15)23(25)33)14-6-8-16-18(12-14)24(34)26(22(16)32)10-2-4-20(29)30;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;5-3-1-2-4(6)7/h5-8,11-12H,1-4,9-10H2,(H,27,28)(H,29,30);1-6H;1-3,5H2,(H,6,7).
What are the key properties of 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 861.77 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 158079244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).