N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide

C16H28N4O3 — CID 166884758

IUPACN-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(O)c1nccn1C
InChIInChI=1S/C16H28N4O3/c1-3-4-5-6-7-8-14(22)19-12(11-13(17)21)15(23)16-18-9-10-20(16)2/h9-10,12,15,23H,3-8,11H2,1-2H3,(H2,17,21)(H,19,22)/t12-,15?/m1/s1
InChIKeyWDTYUKIEFNBKPV-KEKZHRQWSA-N
MW324.43 g/mol
LogP1.17
Rot. Bonds11

About N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide

N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide (PubChem CID 166884758) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide
PubChem CID166884758
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC NameN-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(O)c1nccn1C
InChIInChI=1S/C16H28N4O3/c1-3-4-5-6-7-8-14(22)19-12(11-13(17)21)15(23)16-18-9-10-20(16)2/h9-10,12,15,23H,3-8,11H2,1-2H3,(H2,17,21)(H,19,22)/t12-,15?/m1/s1
InChIKeyWDTYUKIEFNBKPV-KEKZHRQWSA-N
XLogP1.17
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide?
The IUPAC name of N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide (CID 166884758) is N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide.
What is the SMILES notation for N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide?
The canonical SMILES for N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(O)c1nccn1C.
What is the InChIKey of N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide?
The InChIKey is WDTYUKIEFNBKPV-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-3-4-5-6-7-8-14(22)19-12(11-13(17)21)15(23)16-18-9-10-20(16)2/h9-10,12,15,23H,3-8,11H2,1-2H3,(H2,17,21)(H,19,22)/t12-,15?/m1/s1.
What are the key properties of N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide?
N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide has a molecular weight of 324.43 g/mol, XLogP of 1.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-amino-1-hydroxy-1-(1-methylimidazol-2-yl)-4-oxobutan-2-yl]octanamide is sourced from PubChem (CID 166884758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).