(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride

C19H24Cl2N4O2S — CID 119798641

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C19H22N4O2S.2ClH/c20-17(19(25)21-9-18(24)15-6-7-26-12-15)8-16-11-23(13-22-16)10-14-4-2-1-3-5-14;;/h1-7,11-13,17-18,24H,8-10,20H2,(H,21,25);2*1H/t17-,18?;;/m0../s1
InChIKeyYUDMYGKARGXSLJ-SEFHDJSNSA-N
MW443.40 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride (PubChem CID 119798641) has the molecular formula C19H24Cl2N4O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride
PubChem CID119798641
Molecular FormulaC19H24Cl2N4O2S
Molecular Weight443.40 g/mol
Exact Mass442.10
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C19H22N4O2S.2ClH/c20-17(19(25)21-9-18(24)15-6-7-26-12-15)8-16-11-23(13-22-16)10-14-4-2-1-3-5-14;;/h1-7,11-13,17-18,24H,8-10,20H2,(H,21,25);2*1H/t17-,18?;;/m0../s1
InChIKeyYUDMYGKARGXSLJ-SEFHDJSNSA-N
XLogP2.56
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(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-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(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-(4-methylphenyl)sulfanylethyl]propanamide
CID 119691524
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(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-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-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride (CID 119798641) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(O)c1ccsc1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride?
The InChIKey is YUDMYGKARGXSLJ-SEFHDJSNSA-N. The full InChI is InChI=1S/C19H22N4O2S.2ClH/c20-17(19(25)21-9-18(24)15-6-7-26-12-15)8-16-11-23(13-22-16)10-14-4-2-1-3-5-14;;/h1-7,11-13,17-18,24H,8-10,20H2,(H,21,25);2*1H/t17-,18?;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride has a molecular weight of 443.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119798641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).