tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate

C24H36N4O4 — CID 146784161

IUPACtert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(NC(=O)C(Cc2cn(COC(C)(C)C)cn2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H36N4O4/c1-16-9-10-17(2)19(11-16)26-21(29)20(27-22(30)32-24(6,7)8)12-18-13-28(14-25-18)15-31-23(3,4)5/h9-11,13-14,20H,12,15H2,1-8H3,(H,26,29)(H,27,30)
InChIKeyRUGLCHCSBBQTIB-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 146784161) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate
PubChem CID146784161
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Nametert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(NC(=O)C(Cc2cn(COC(C)(C)C)cn2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H36N4O4/c1-16-9-10-17(2)19(11-16)26-21(29)20(27-22(30)32-24(6,7)8)12-18-13-28(14-25-18)15-31-23(3,4)5/h9-11,13-14,20H,12,15H2,1-8H3,(H,26,29)(H,27,30)
InChIKeyRUGLCHCSBBQTIB-UHFFFAOYSA-N
XLogP4.35
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205
ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 99787386
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
methyl (2S)-3-[1-(2-methylphenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132518239
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate (CID 146784161) is tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(NC(=O)C(Cc2cn(COC(C)(C)C)cn2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is RUGLCHCSBBQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-16-9-10-17(2)19(11-16)26-21(29)20(27-22(30)32-24(6,7)8)12-18-13-28(14-25-18)15-31-23(3,4)5/h9-11,13-14,20H,12,15H2,1-8H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 444.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146784161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).