ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate

C21H25BrN4O4 — CID 142637031

IUPACethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccc(Br)cc2)CC([C@@H](NC(=O)Cc2cnc[nH]2)C(C)C)=NO1
InChIInChI=1S/C21H25BrN4O4/c1-4-29-20(28)21(14-5-7-15(22)8-6-14)10-17(26-30-21)19(13(2)3)25-18(27)9-16-11-23-12-24-16/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,23,24)(H,25,27)/t19-,21?/m0/s1
InChIKeyPAJYLYOWGBMOIN-ZQRQZVKFSA-N
MW477.36 g/mol
LogP3.09
Rot. Bonds8

About ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate

ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 142637031) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID142637031
Molecular FormulaC21H25BrN4O4
Molecular Weight477.36 g/mol
Exact Mass476.11
IUPAC Nameethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccc(Br)cc2)CC([C@@H](NC(=O)Cc2cnc[nH]2)C(C)C)=NO1
InChIInChI=1S/C21H25BrN4O4/c1-4-29-20(28)21(14-5-7-15(22)8-6-14)10-17(26-30-21)19(13(2)3)25-18(27)9-16-11-23-12-24-16/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,23,24)(H,25,27)/t19-,21?/m0/s1
InChIKeyPAJYLYOWGBMOIN-ZQRQZVKFSA-N
XLogP3.09
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 122211207
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 70392136
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
N-ethyl-2-(1H-imidazol-5-yl)acetamide;sulfanylidenephosphane
CID 91572909
N-(2,6-diethylphenyl)-2-(1H-imidazol-5-yl)acetamide
CID 110684155
methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
CID 10334021
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate (CID 142637031) is ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(c2ccc(Br)cc2)CC([C@@H](NC(=O)Cc2cnc[nH]2)C(C)C)=NO1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is PAJYLYOWGBMOIN-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-4-29-20(28)21(14-5-7-15(22)8-6-14)10-17(26-30-21)19(13(2)3)25-18(27)9-16-11-23-12-24-16/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,23,24)(H,25,27)/t19-,21?/m0/s1.
What are the key properties of ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate?
ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 477.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-3-[(1S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-2-methylpropyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 142637031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).