(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride

C24H32Cl2N4O — CID 119756909

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
SMILESCc1ccccc1C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C24H30N4O.2ClH/c1-18-9-7-8-12-21(18)24(2,3)16-26-23(29)22(25)13-20-15-28(17-27-20)14-19-10-5-4-6-11-19;;/h4-12,15,17,22H,13-14,16,25H2,1-3H3,(H,26,29);2*1H/t22-;;/m0../s1
InChIKeyHCEKQJXWYUUMQW-IKXQUJFKSA-N
MW463.45 g/mol
LogP4.05
Rot. Bonds8

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride (PubChem CID 119756909) has the molecular formula C24H32Cl2N4O and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
PubChem CID119756909
Molecular FormulaC24H32Cl2N4O
Molecular Weight463.45 g/mol
Exact Mass462.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
SMILESCc1ccccc1C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C24H30N4O.2ClH/c1-18-9-7-8-12-21(18)24(2,3)16-26-23(29)22(25)13-20-15-28(17-27-20)14-19-10-5-4-6-11-19;;/h4-12,15,17,22H,13-14,16,25H2,1-3H3,(H,26,29);2*1H/t22-;;/m0../s1
InChIKeyHCEKQJXWYUUMQW-IKXQUJFKSA-N
XLogP4.05
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
CID 119828483
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-hydroxy-2-(2-methylphenyl)ethyl]propanamide;dihydrochloride
CID 119784456
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride (CID 119756909) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride is Cc1ccccc1C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride?
The InChIKey is HCEKQJXWYUUMQW-IKXQUJFKSA-N. The full InChI is InChI=1S/C24H30N4O.2ClH/c1-18-9-7-8-12-21(18)24(2,3)16-26-23(29)22(25)13-20-15-28(17-27-20)14-19-10-5-4-6-11-19;;/h4-12,15,17,22H,13-14,16,25H2,1-3H3,(H,26,29);2*1H/t22-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride has a molecular weight of 463.45 g/mol, XLogP of 4.05, 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-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride is sourced from PubChem (CID 119756909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).