3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate

C45H73N9O13 — CID 159393411

About 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate

3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate (PubChem CID 159393411) has the molecular formula C45H73N9O13 and a molecular weight of 948.13 g/mol. Its IUPAC name is 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate.

Molecular Properties

• Compound Name: 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate
• PubChem CID: 159393411
• Molecular Formula: C45H73N9O13
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.53
• IUPAC Name: 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate
• SMILES: CC(C)(CCC(=O)O)C(=O)NCCc1cnc[nH]1.CC1(C)CCC(=O)OC1=O.COC(=O)CCC(C)(C)C(=O)NCCc1cnc[nH]1.COC(=O)CCC(C)(C)C(=O)O.NCCc1cnc[nH]1
• InChI: InChI=1S/C13H21N3O3.C12H19N3O3.C8H14O4.C7H10O3.C5H9N3/c1-13(2,6-4-11(17)19-3)12(18)15-7-5-10-8-14-9-16-10;1-12(2,5-3-10(16)17)11(18)14-6-4-9-7-13-8-15-9;1-8(2,7(10)11)5-4-6(9)12-3;1-7(2)4-3-5(8)10-6(7)9;6-2-1-5-3-7-4-8-5/h8-9H,4-7H2,1-3H3,(H,14,16)(H,15,18);7-8H,3-6H2,1-2H3,(H,13,15)(H,14,18)(H,16,17);4-5H2,1-3H3,(H,10,11);3-4H2,1-2H3;3-4H,1-2,6H2,(H,7,8)
• InChIKey: LMKIBWGKRAXAPA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 340.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate?

The IUPAC name of 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate (CID 159393411) is 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate.

What is the SMILES notation for 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate?

The canonical SMILES for 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate is CC(C)(CCC(=O)O)C(=O)NCCc1cnc[nH]1.CC1(C)CCC(=O)OC1=O.COC(=O)CCC(C)(C)C(=O)NCCc1cnc[nH]1.COC(=O)CCC(C)(C)C(=O)O.NCCc1cnc[nH]1.

What is the InChIKey of 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate?

The InChIKey is LMKIBWGKRAXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C12H19N3O3.C8H14O4.C7H10O3.C5H9N3/c1-13(2,6-4-11(17)19-3)12(18)15-7-5-10-8-14-9-16-10;1-12(2,5-3-10(16)17)11(18)14-6-4-9-7-13-8-15-9;1-8(2,7(10)11)5-4-6(9)12-3;1-7(2)4-3-5(8)10-6(7)9;6-2-1-5-3-7-4-8-5/h8-9H,4-7H2,1-3H3,(H,14,16)(H,15,18);7-8H,3-6H2,1-2H3,(H,13,15)(H,14,18)(H,16,17);4-5H2,1-3H3,(H,10,11);3-4H2,1-2H3;3-4H,1-2,6H2,(H,7,8).

What are the key properties of 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate?

3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate has a molecular weight of 948.13 g/mol, XLogP of 3.84, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 159393411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).