(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride

C21H32Cl2N4O — CID 119725748

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCC1CCCCC1
InChIInChI=1S/C21H30N4O.2ClH/c22-20(21(26)23-12-11-17-7-3-1-4-8-17)13-19-15-25(16-24-19)14-18-9-5-2-6-10-18;;/h2,5-6,9-10,15-17,20H,1,3-4,7-8,11-14,22H2,(H,23,26);2*1H/t20-;;/m0../s1
InChIKeyQRVXVRLNYMYAPV-FJSYBICCSA-N
MW427.42 g/mol
LogP3.73
Rot. Bonds8

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride (PubChem CID 119725748) has the molecular formula C21H32Cl2N4O and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
PubChem CID119725748
Molecular FormulaC21H32Cl2N4O
Molecular Weight427.42 g/mol
Exact Mass426.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCC1CCCCC1
InChIInChI=1S/C21H30N4O.2ClH/c22-20(21(26)23-12-11-17-7-3-1-4-8-17)13-19-15-25(16-24-19)14-18-9-5-2-6-10-18;;/h2,5-6,9-10,15-17,20H,1,3-4,7-8,11-14,22H2,(H,23,26);2*1H/t20-;;/m0../s1
InChIKeyQRVXVRLNYMYAPV-FJSYBICCSA-N
XLogP3.73
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-cyclohexyloxypropyl)propanamide
CID 119693451
(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
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(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-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride
CID 120607904
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride (CID 119725748) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCC1CCCCC1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride?
The InChIKey is QRVXVRLNYMYAPV-FJSYBICCSA-N. The full InChI is InChI=1S/C21H30N4O.2ClH/c22-20(21(26)23-12-11-17-7-3-1-4-8-17)13-19-15-25(16-24-19)14-18-9-5-2-6-10-18;;/h2,5-6,9-10,15-17,20H,1,3-4,7-8,11-14,22H2,(H,23,26);2*1H/t20-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).