[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate

C24H32N4O3 — CID 170650389

IUPAC[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
SMILESCC[C@H](C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C24H32N4O3/c1-5-21(19(12-29)9-20-10-26-15-28(20)4)24(30)31-13-18-7-6-8-22(16(18)2)17(3)23-11-25-14-27-23/h6-8,10-11,14-15,17,19,21,29H,5,9,12-13H2,1-4H3,(H,25,27)/t17-,19-,21-/m0/s1
InChIKeyHQDGABKSISDUHE-CUWPLCDZSA-N
MW424.55 g/mol
LogP3.52
Rot. Bonds10

About [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate

[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate (PubChem CID 170650389) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
PubChem CID170650389
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
SMILESCC[C@H](C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C24H32N4O3/c1-5-21(19(12-29)9-20-10-26-15-28(20)4)24(30)31-13-18-7-6-8-22(16(18)2)17(3)23-11-25-14-27-23/h6-8,10-11,14-15,17,19,21,29H,5,9,12-13H2,1-4H3,(H,25,27)/t17-,19-,21-/m0/s1
InChIKeyHQDGABKSISDUHE-CUWPLCDZSA-N
XLogP3.52
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate with MolForge

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Related Compounds

tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
CID 170650396
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
CID 56942165
CID 131864768
CID 131864768
[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal
CID 166812065
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
CID 162640869
(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171379143
[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate
CID 166075366
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
ethyl 2-hydroxy-3-[1-(1H-imidazol-5-yl)pentyl]benzoate
CID 23053722

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate (CID 170650389) is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate.
What is the SMILES notation for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The canonical SMILES for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate is CC[C@H](C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C)[C@H](CO)Cc1cncn1C.
What is the InChIKey of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The InChIKey is HQDGABKSISDUHE-CUWPLCDZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-21(19(12-29)9-20-10-26-15-28(20)4)24(30)31-13-18-7-6-8-22(16(18)2)17(3)23-11-25-14-27-23/h6-8,10-11,14-15,17,19,21,29H,5,9,12-13H2,1-4H3,(H,25,27)/t17-,19-,21-/m0/s1.
What are the key properties of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate has a molecular weight of 424.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 170650389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).