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

C22H34Cl2N4O2 — CID 119812144

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride
SMILESCOCCC1(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCCC1.Cl.Cl
InChIInChI=1S/C22H32N4O2.2ClH/c1-28-12-11-22(9-5-6-10-22)16-24-21(27)20(23)13-19-15-26(17-25-19)14-18-7-3-2-4-8-18;;/h2-4,7-8,15,17,20H,5-6,9-14,16,23H2,1H3,(H,24,27);2*1H/t20-;;/m0../s1
InChIKeyWCPBVWROPRBFLN-FJSYBICCSA-N
MW457.45 g/mol
LogP3.36
Rot. Bonds10

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride (PubChem CID 119812144) has the molecular formula C22H34Cl2N4O2 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride
PubChem CID119812144
Molecular FormulaC22H34Cl2N4O2
Molecular Weight457.45 g/mol
Exact Mass456.21
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride
SMILESCOCCC1(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCCC1.Cl.Cl
InChIInChI=1S/C22H32N4O2.2ClH/c1-28-12-11-22(9-5-6-10-22)16-24-21(27)20(23)13-19-15-26(17-25-19)14-18-7-3-2-4-8-18;;/h2-4,7-8,15,17,20H,5-6,9-14,16,23H2,1H3,(H,24,27);2*1H/t20-;;/m0../s1
InChIKeyWCPBVWROPRBFLN-FJSYBICCSA-N
XLogP3.36
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(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-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 119718248
(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-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
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-[(4-propoxyphenyl)methyl]propanamide
CID 119714386
(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-cyclohexyloxypropyl)propanamide
CID 119693451
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride (CID 119812144) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride is COCCC1(CNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride?
The InChIKey is WCPBVWROPRBFLN-FJSYBICCSA-N. The full InChI is InChI=1S/C22H32N4O2.2ClH/c1-28-12-11-22(9-5-6-10-22)16-24-21(27)20(23)13-19-15-26(17-25-19)14-18-7-3-2-4-8-18;;/h2-4,7-8,15,17,20H,5-6,9-14,16,23H2,1H3,(H,24,27);2*1H/t20-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride has a molecular weight of 457.45 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 119812144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).