(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride

C18H27Cl2N5O2 — CID 119689840

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
SMILESCCCNC(=O)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-2-8-20-17(24)10-21-18(25)16(19)9-15-12-23(13-22-15)11-14-6-4-3-5-7-14;;/h3-7,12-13,16H,2,8-11,19H2,1H3,(H,20,24)(H,21,25);2*1H/t16-;;/m0../s1
InChIKeyARNFMWZAXDIMCY-SQKCAUCHSA-N
MW416.35 g/mol
LogP1.29
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride (PubChem CID 119689840) has the molecular formula C18H27Cl2N5O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
PubChem CID119689840
Molecular FormulaC18H27Cl2N5O2
Molecular Weight416.35 g/mol
Exact Mass415.15
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
SMILESCCCNC(=O)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-2-8-20-17(24)10-21-18(25)16(19)9-15-12-23(13-22-15)11-14-6-4-3-5-7-14;;/h3-7,12-13,16H,2,8-11,19H2,1H3,(H,20,24)(H,21,25);2*1H/t16-;;/m0../s1
InChIKeyARNFMWZAXDIMCY-SQKCAUCHSA-N
XLogP1.29
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(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-(3-phenoxypropyl)propanamide
CID 119694927
(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-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948
(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-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[(4-propoxyphenyl)methyl]propanamide
CID 119714386
(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-hydroxy-2-(2-methylphenyl)ethyl]propanamide;dihydrochloride
CID 119784456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride (CID 119689840) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride is CCCNC(=O)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-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride?
The InChIKey is ARNFMWZAXDIMCY-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H25N5O2.2ClH/c1-2-8-20-17(24)10-21-18(25)16(19)9-15-12-23(13-22-15)11-14-6-4-3-5-7-14;;/h3-7,12-13,16H,2,8-11,19H2,1H3,(H,20,24)(H,21,25);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride has a molecular weight of 416.35 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 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-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119689840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).