2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid

C10H16N4O4 — CID 2885578

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C10H16N4O4/c1-3-4(2)5(8(15)16)14-7-6(12-10(14)18)11-9(17)13-7/h4-7H,3H2,1-2H3,(H,12,18)(H,15,16)(H2,11,13,17)
InChIKeyICMJHKHITZRDSC-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.52
Rot. Bonds4

About 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid (PubChem CID 2885578) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid
PubChem CID2885578
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C10H16N4O4/c1-3-4(2)5(8(15)16)14-7-6(12-10(14)18)11-9(17)13-7/h4-7H,3H2,1-2H3,(H,12,18)(H,15,16)(H2,11,13,17)
InChIKeyICMJHKHITZRDSC-UHFFFAOYSA-N
XLogP-0.52
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid (CID 2885578) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid?
The InChIKey is ICMJHKHITZRDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-4(2)5(8(15)16)14-7-6(12-10(14)18)11-9(17)13-7/h4-7H,3H2,1-2H3,(H,12,18)(H,15,16)(H2,11,13,17).
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylpentanoic acid is sourced from PubChem (CID 2885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).