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

C23H30Cl2N4O — CID 119671563

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
SMILESCC(C)(C)c1ccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-23(2,3)18-9-11-19(12-10-18)26-22(28)21(24)13-20-15-27(16-25-20)14-17-7-5-4-6-8-17;;/h4-12,15-16,21H,13-14,24H2,1-3H3,(H,26,28);2*1H/t21-;;/m0../s1
InChIKeyHTWWVTUROLOVTP-FGJQBABTSA-N
MW449.43 g/mol
LogP4.58
Rot. Bonds6

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride (PubChem CID 119671563) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
PubChem CID119671563
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
SMILESCC(C)(C)c1ccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-23(2,3)18-9-11-19(12-10-18)26-22(28)21(24)13-20-15-27(16-25-20)14-17-7-5-4-6-8-17;;/h4-12,15-16,21H,13-14,24H2,1-3H3,(H,26,28);2*1H/t21-;;/m0../s1
InChIKeyHTWWVTUROLOVTP-FGJQBABTSA-N
XLogP4.58
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(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-(3-ethoxy-4-methoxyphenyl)propanamide
CID 119717688
(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-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119753971
(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-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
CID 119745766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride (CID 119671563) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride is CC(C)(C)c1ccc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride?
The InChIKey is HTWWVTUROLOVTP-FGJQBABTSA-N. The full InChI is InChI=1S/C23H28N4O.2ClH/c1-23(2,3)18-9-11-19(12-10-18)26-22(28)21(24)13-20-15-27(16-25-20)14-17-7-5-4-6-8-17;;/h4-12,15-16,21H,13-14,24H2,1-3H3,(H,26,28);2*1H/t21-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride has a molecular weight of 449.43 g/mol, XLogP of 4.58, 6 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-(4-tert-butylphenyl)propanamide;dihydrochloride is sourced from PubChem (CID 119671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).