4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

C16H17N3O7 — CID 77106255

IUPAC4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H17N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-4H,5-10H2,(H,25,26)
InChIKeyIWAPLHZPQDPCJL-UHFFFAOYSA-N
MW363.33 g/mol
LogP-1.47
Rot. Bonds9

About 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 77106255) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID77106255
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H17N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-4H,5-10H2,(H,25,26)
InChIKeyIWAPLHZPQDPCJL-UHFFFAOYSA-N
XLogP-1.47
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 69254513
4-(2,5-Dioxopyrrol-1-yl)butanoyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87396636
4-(2,5-Dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid
CID 89801339
4-[[3-Carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 118491581
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;hydrochloride
CID 121482736
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 124033520
4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 130268644
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
4-[Bis[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 146416243
4-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl-[2-(5-methylidene-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 146416271

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 77106255) is 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is IWAPLHZPQDPCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c20-11(5-6-16(25)26)17(7-9-18-12(21)1-2-13(18)22)8-10-19-14(23)3-4-15(19)24/h1-4H,5-10H2,(H,25,26).
What are the key properties of 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 363.33 g/mol, XLogP of -1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 77106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).