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

C17H32IN3O3 — CID 146233349

IUPAC(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
SMILESCN(C)CCNC(=O)[C@H](CC(=O)C(C)(C)I)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H32IN3O3/c1-16(2,3)15(24)21(8)12(11-13(22)17(4,5)18)14(23)19-9-10-20(6)7/h12H,9-11H2,1-8H3,(H,19,23)/t12-/m0/s1
InChIKeyXAZZTRJPOAWPOA-LBPRGKRZSA-N
MW453.37 g/mol
LogP1.71
Rot. Bonds8

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

(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide (PubChem CID 146233349) has the molecular formula C17H32IN3O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
PubChem CID146233349
Molecular FormulaC17H32IN3O3
Molecular Weight453.37 g/mol
Exact Mass453.15
IUPAC Name(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
SMILESCN(C)CCNC(=O)[C@H](CC(=O)C(C)(C)I)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H32IN3O3/c1-16(2,3)15(24)21(8)12(11-13(22)17(4,5)18)14(23)19-9-10-20(6)7/h12H,9-11H2,1-8H3,(H,19,23)/t12-/m0/s1
InChIKeyXAZZTRJPOAWPOA-LBPRGKRZSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233320
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
CID 137392087
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
CID 163637870
2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218970
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
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
2-acetamido-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218836
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392136
N-[2-(dimethylamino)ethyl]-4-oxo-2-(propanoylamino)pentanamide
CID 169077280
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 176618081
(2R)-2-amino-N-[2-(dimethylamino)ethyl]propanamide
CID 40614324

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide (CID 146233349) is (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide is CN(C)CCNC(=O)[C@H](CC(=O)C(C)(C)I)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-iodo-5-methyl-4-oxohexanamide?
The InChIKey is XAZZTRJPOAWPOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H32IN3O3/c1-16(2,3)15(24)21(8)12(11-13(22)17(4,5)18)14(23)19-9-10-20(6)7/h12H,9-11H2,1-8H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide?
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide has a molecular weight of 453.37 g/mol, XLogP of 1.71, 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-iodo-5-methyl-4-oxohexanamide is sourced from PubChem (CID 146233349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).