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

C21H32Cl2N4O — CID 120607904

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride
SMILESCC1CCCC(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1C.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-15-7-6-10-20(16(15)2)24-21(26)19(22)11-18-13-25(14-23-18)12-17-8-4-3-5-9-17;;/h3-5,8-9,13-16,19-20H,6-7,10-12,22H2,1-2H3,(H,24,26);2*1H/t15?,16?,19-,20?;;/m0../s1
InChIKeyDNFJRCKIIJGHQL-MEHQTHMZSA-N
MW427.42 g/mol
LogP3.59
Rot. Bonds6

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride (PubChem CID 120607904) 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-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride
PubChem CID120607904
Molecular FormulaC21H32Cl2N4O
Molecular Weight427.42 g/mol
Exact Mass426.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride
SMILESCC1CCCC(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1C.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-15-7-6-10-20(16(15)2)24-21(26)19(22)11-18-13-25(14-23-18)12-17-8-4-3-5-9-17;;/h3-5,8-9,13-16,19-20H,6-7,10-12,22H2,1-2H3,(H,24,26);2*1H/t15?,16?,19-,20?;;/m0../s1
InChIKeyDNFJRCKIIJGHQL-MEHQTHMZSA-N
XLogP3.59
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(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
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride (CID 120607904) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride is CC1CCCC(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride?
The InChIKey is DNFJRCKIIJGHQL-MEHQTHMZSA-N. The full InChI is InChI=1S/C21H30N4O.2ClH/c1-15-7-6-10-20(16(15)2)24-21(26)19(22)11-18-13-25(14-23-18)12-17-8-4-3-5-9-17;;/h3-5,8-9,13-16,19-20H,6-7,10-12,22H2,1-2H3,(H,24,26);2*1H/t15?,16?,19-,20?;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 3.59, 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-(2,3-dimethylcyclohexyl)propanamide;dihydrochloride is sourced from PubChem (CID 120607904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).