ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate

C21H24N6O5 — CID 168974654

IUPACethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate
SMILESCCOC(=O)n1cc(NC(=O)[C@@H](O)CNC(=O)c2cccc(-c3cnn(C)c3)c2)nc1C
InChIInChI=1S/C21H24N6O5/c1-4-32-21(31)27-12-18(24-13(27)2)25-20(30)17(28)10-22-19(29)15-7-5-6-14(8-15)16-9-23-26(3)11-16/h5-9,11-12,17,28H,4,10H2,1-3H3,(H,22,29)(H,25,30)/t17-/m0/s1
InChIKeyGSKKUUQJUSLQIM-KRWDZBQOSA-N
MW440.46 g/mol
LogP1.33
Rot. Bonds7

About ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate

ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate (PubChem CID 168974654) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate
PubChem CID168974654
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Nameethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate
SMILESCCOC(=O)n1cc(NC(=O)[C@@H](O)CNC(=O)c2cccc(-c3cnn(C)c3)c2)nc1C
InChIInChI=1S/C21H24N6O5/c1-4-32-21(31)27-12-18(24-13(27)2)25-20(30)17(28)10-22-19(29)15-7-5-6-14(8-15)16-9-23-26(3)11-16/h5-9,11-12,17,28H,4,10H2,1-3H3,(H,22,29)(H,25,30)/t17-/m0/s1
InChIKeyGSKKUUQJUSLQIM-KRWDZBQOSA-N
XLogP1.33
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate with MolForge

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Related Compounds

propyl 2-methyl-4-[3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoylamino]imidazole-1-carboxylate
CID 168974407
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267
3-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119059594
N-tert-butyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486270
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide
CID 168974191
N-(2-ethyl-2,5-dihydroxypentyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 119073913
ethyl 2-[[(2S)-2-hydroxy-3-[(3-methylbenzoyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974433
methyl 2-hydroxy-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 103879149
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
ethyl 6-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyridine-3-carboxylate
CID 133411663
N-(2-hydroxyethyl)-N-methyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate (CID 168974654) is ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate is CCOC(=O)n1cc(NC(=O)[C@@H](O)CNC(=O)c2cccc(-c3cnn(C)c3)c2)nc1C.
What is the InChIKey of ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate?
The InChIKey is GSKKUUQJUSLQIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-4-32-21(31)27-12-18(24-13(27)2)25-20(30)17(28)10-22-19(29)15-7-5-6-14(8-15)16-9-23-26(3)11-16/h5-9,11-12,17,28H,4,10H2,1-3H3,(H,22,29)(H,25,30)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate?
ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-hydroxy-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]propanoyl]amino]-2-methylimidazole-1-carboxylate is sourced from PubChem (CID 168974654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).