(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride

C20H34Cl3N5O — CID 119828483

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.Cl
InChIInChI=1S/C20H31N5O.3ClH/c1-20(2,14-24(3)4)13-22-19(26)18(21)10-17-12-25(15-23-17)11-16-8-6-5-7-9-16;;;/h5-9,12,15,18H,10-11,13-14,21H2,1-4H3,(H,22,26);3*1H/t18-;;;/m0.../s1
InChIKeyYTWXYZVQMGOZQM-LPECGTQYSA-N
MW466.89 g/mol
LogP2.77
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride (PubChem CID 119828483) has the molecular formula C20H34Cl3N5O and a molecular weight of 466.89 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
PubChem CID119828483
Molecular FormulaC20H34Cl3N5O
Molecular Weight466.89 g/mol
Exact Mass465.18
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.Cl
InChIInChI=1S/C20H31N5O.3ClH/c1-20(2,14-24(3)4)13-22-19(26)18(21)10-17-12-25(15-23-17)11-16-8-6-5-7-9-16;;;/h5-9,12,15,18H,10-11,13-14,21H2,1-4H3,(H,22,26);3*1H/t18-;;;/m0.../s1
InChIKeyYTWXYZVQMGOZQM-LPECGTQYSA-N
XLogP2.77
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
CID 119756909
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide
CID 119756910
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
CID 119671563
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride (CID 119828483) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride is CN(C)CC(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride?
The InChIKey is YTWXYZVQMGOZQM-LPECGTQYSA-N. The full InChI is InChI=1S/C20H31N5O.3ClH/c1-20(2,14-24(3)4)13-22-19(26)18(21)10-17-12-25(15-23-17)11-16-8-6-5-7-9-16;;;/h5-9,12,15,18H,10-11,13-14,21H2,1-4H3,(H,22,26);3*1H/t18-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride has a molecular weight of 466.89 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride is sourced from PubChem (CID 119828483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).