(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride

C24H32Cl2N4O — CID 119794372

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
SMILESCC(C)(CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C24H30N4O.2ClH/c1-24(2,14-19-9-5-3-6-10-19)17-26-23(29)22(25)13-21-16-28(18-27-21)15-20-11-7-4-8-12-20;;/h3-12,16,18,22H,13-15,17,25H2,1-2H3,(H,26,29);2*1H/t22-;;/m0../s1
InChIKeyQQTQRUSWDGELPA-IKXQUJFKSA-N
MW463.45 g/mol
LogP4.03
Rot. Bonds9

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride (PubChem CID 119794372) 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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
PubChem CID119794372
Molecular FormulaC24H32Cl2N4O
Molecular Weight463.45 g/mol
Exact Mass462.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
SMILESCC(C)(CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C24H30N4O.2ClH/c1-24(2,14-19-9-5-3-6-10-19)17-26-23(29)22(25)13-21-16-28(18-27-21)15-20-11-7-4-8-12-20;;/h3-12,16,18,22H,13-15,17,25H2,1-2H3,(H,26,29);2*1H/t22-;;/m0../s1
InChIKeyQQTQRUSWDGELPA-IKXQUJFKSA-N
XLogP4.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
CID 119828483
(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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride (CID 119794372) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride is CC(C)(CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride?
The InChIKey is QQTQRUSWDGELPA-IKXQUJFKSA-N. The full InChI is InChI=1S/C24H30N4O.2ClH/c1-24(2,14-19-9-5-3-6-10-19)17-26-23(29)22(25)13-21-16-28(18-27-21)15-20-11-7-4-8-12-20;;/h3-12,16,18,22H,13-15,17,25H2,1-2H3,(H,26,29);2*1H/t22-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride has a molecular weight of 463.45 g/mol, XLogP of 4.03, 9 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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride is sourced from PubChem (CID 119794372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).