2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid

C18H28N4O6 — CID 22480781

IUPAC2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1
InChIInChI=1S/C18H28N4O6/c1-22(11-15(24)25)18(26)16-19-17(28-21-16)13(10-14(23)20-27)9-5-8-12-6-3-2-4-7-12/h12-13,27H,2-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyQDNDRPZZIMOMHA-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.96
Rot. Bonds10

About 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid

2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid (PubChem CID 22480781) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid
PubChem CID22480781
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1
InChIInChI=1S/C18H28N4O6/c1-22(11-15(24)25)18(26)16-19-17(28-21-16)13(10-14(23)20-27)9-5-8-12-6-3-2-4-7-12/h12-13,27H,2-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyQDNDRPZZIMOMHA-UHFFFAOYSA-N
XLogP1.96
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid (CID 22480781) is 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1.
What is the InChIKey of 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid?
The InChIKey is QDNDRPZZIMOMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-22(11-15(24)25)18(26)16-19-17(28-21-16)13(10-14(23)20-27)9-5-8-12-6-3-2-4-7-12/h12-13,27H,2-11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid?
2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 22480781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).