(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide

C17H33N3O3 — CID 137392087

IUPAC(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
SMILESCC(C)C(=O)C[C@@H](C(=O)NCCN(C)C)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-12(2)14(21)11-13(15(22)18-9-10-19(6)7)20(8)16(23)17(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,22)/t13-/m0/s1
InChIKeyKNERCEHBLKXGNX-ZDUSSCGKSA-N
MW327.47 g/mol
LogP1.15
Rot. Bonds8

About (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide

(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide (PubChem CID 137392087) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
PubChem CID137392087
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
SMILESCC(C)C(=O)C[C@@H](C(=O)NCCN(C)C)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-12(2)14(21)11-13(15(22)18-9-10-19(6)7)20(8)16(23)17(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,22)/t13-/m0/s1
InChIKeyKNERCEHBLKXGNX-ZDUSSCGKSA-N
XLogP1.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233349
2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218970
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
CID 163637870
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-6,6-dimethyl-4-oxoheptanamide
CID 177080660
N-[2-(dimethylamino)ethyl]-4-methyl-2-[methyl(propanoyl)amino]pent-4-enamide
CID 154679932
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233320
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 176618081
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
(2R)-2-amino-N-[2-(dimethylamino)ethyl]propanamide
CID 40614324
2-acetamido-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218836
N-[2-(dimethylamino)ethyl]-4-oxo-2-(propanoylamino)pentanamide
CID 169077280
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-2-propan-2-ylpentanamide
CID 166995281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide (CID 137392087) is (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide is CC(C)C(=O)C[C@@H](C(=O)NCCN(C)C)N(C)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide?
The InChIKey is KNERCEHBLKXGNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12(2)14(21)11-13(15(22)18-9-10-19(6)7)20(8)16(23)17(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide?
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide has a molecular weight of 327.47 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide is sourced from PubChem (CID 137392087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).