(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide

C13H24N4O — CID 95319251

IUPAC(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@H](C)[C@@H](C)n1cccn1)C(N)=O
InChIInChI=1S/C13H24N4O/c1-4-5-7-12(13(14)18)16-10(2)11(3)17-9-6-8-15-17/h6,8-12,16H,4-5,7H2,1-3H3,(H2,14,18)/t10-,11-,12+/m1/s1
InChIKeyCKMWRMFYBLTZPM-UTUOFQBUSA-N
MW252.36 g/mol
LogP1.47
Rot. Bonds8

About (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide

(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide (PubChem CID 95319251) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide
PubChem CID95319251
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide
SMILESCCCC[C@H](N[C@H](C)[C@@H](C)n1cccn1)C(N)=O
InChIInChI=1S/C13H24N4O/c1-4-5-7-12(13(14)18)16-10(2)11(3)17-9-6-8-15-17/h6,8-12,16H,4-5,7H2,1-3H3,(H2,14,18)/t10-,11-,12+/m1/s1
InChIKeyCKMWRMFYBLTZPM-UTUOFQBUSA-N
XLogP1.47
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide?
The IUPAC name of (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide (CID 95319251) is (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide is CCCC[C@H](N[C@H](C)[C@@H](C)n1cccn1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide?
The InChIKey is CKMWRMFYBLTZPM-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-5-7-12(13(14)18)16-10(2)11(3)17-9-6-8-15-17/h6,8-12,16H,4-5,7H2,1-3H3,(H2,14,18)/t10-,11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide?
(2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide has a molecular weight of 252.36 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]hexanamide is sourced from PubChem (CID 95319251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).