3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid

C16H22N4O10 — CID 102111133

IUPAC3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N(CCC(=O)O)C2C1N(CCC(=O)O)C(=O)N2CCC(=O)O
InChIInChI=1S/C16H22N4O10/c21-9(22)1-5-17-13-14(19(15(17)29)7-3-11(25)26)20(8-4-12(27)28)16(30)18(13)6-2-10(23)24/h13-14H,1-8H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyGVGQLYMEQDBMTH-UHFFFAOYSA-N
MW430.37 g/mol
LogP-0.99
Rot. Bonds12

About 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid

3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid (PubChem CID 102111133) has the molecular formula C16H22N4O10 and a molecular weight of 430.37 g/mol. Its IUPAC name is 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid
PubChem CID102111133
Molecular FormulaC16H22N4O10
Molecular Weight430.37 g/mol
Exact Mass430.13
IUPAC Name3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N(CCC(=O)O)C2C1N(CCC(=O)O)C(=O)N2CCC(=O)O
InChIInChI=1S/C16H22N4O10/c21-9(22)1-5-17-13-14(19(15(17)29)7-3-11(25)26)20(8-4-12(27)28)16(30)18(13)6-2-10(23)24/h13-14H,1-8H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyGVGQLYMEQDBMTH-UHFFFAOYSA-N
XLogP-0.99
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid (CID 102111133) is 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid is O=C(O)CCN1C(=O)N(CCC(=O)O)C2C1N(CCC(=O)O)C(=O)N2CCC(=O)O.
What is the InChIKey of 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid?
The InChIKey is GVGQLYMEQDBMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O10/c21-9(22)1-5-17-13-14(19(15(17)29)7-3-11(25)26)20(8-4-12(27)28)16(30)18(13)6-2-10(23)24/h13-14H,1-8H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid?
3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid has a molecular weight of 430.37 g/mol, XLogP of -0.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,6-tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 102111133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).