(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

C22H26N4OS — CID 119691524

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C22H26N4OS/c1-17-7-9-20(10-8-17)28-12-11-24-22(27)21(23)13-19-15-26(16-25-19)14-18-5-3-2-4-6-18/h2-10,15-16,21H,11-14,23H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyQGXBGYDFEKUXFA-NRFANRHFSA-N
MW394.54 g/mol
LogP3.02
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (PubChem CID 119691524) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
PubChem CID119691524
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C22H26N4OS/c1-17-7-9-20(10-8-17)28-12-11-24-22(27)21(23)13-19-15-26(16-25-19)14-18-5-3-2-4-6-18/h2-10,15-16,21H,11-14,23H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyQGXBGYDFEKUXFA-NRFANRHFSA-N
XLogP3.02
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-phenoxypropyl)propanamide
CID 119694927
(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-prop-2-enylpropanamide
CID 119672782
(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-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(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-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]propanamide;dihydrochloride
CID 119784456
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (CID 119691524) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide is Cc1ccc(SCCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The InChIKey is QGXBGYDFEKUXFA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-17-7-9-20(10-8-17)28-12-11-24-22(27)21(23)13-19-15-26(16-25-19)14-18-5-3-2-4-6-18/h2-10,15-16,21H,11-14,23H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 3.02, 9 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-[2-(4-methylphenyl)sulfanylethyl]propanamide is sourced from PubChem (CID 119691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).