methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate

C26H31N3O4 — CID 91758250

IUPACmethyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n(Cc2ccccc2)c1C
InChIInChI=1S/C26H31N3O4/c1-18-22(24(30)32-5)28-23(29(18)17-20-14-10-7-11-15-20)21(16-19-12-8-6-9-13-19)27-25(31)33-26(2,3)4/h6-15,21H,16-17H2,1-5H3,(H,27,31)/t21-/m1/s1
InChIKeyNLXYYZRZZVHURT-OAQYLSRUSA-N
MW449.55 g/mol
LogP4.83
Rot. Bonds7

About methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate

methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate (PubChem CID 91758250) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
PubChem CID91758250
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namemethyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n(Cc2ccccc2)c1C
InChIInChI=1S/C26H31N3O4/c1-18-22(24(30)32-5)28-23(29(18)17-20-14-10-7-11-15-20)21(16-19-12-8-6-9-13-19)27-25(31)33-26(2,3)4/h6-15,21H,16-17H2,1-5H3,(H,27,31)/t21-/m1/s1
InChIKeyNLXYYZRZZVHURT-OAQYLSRUSA-N
XLogP4.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
CID 91758252
1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
CID 101190216
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
CID 122650663
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
CID 145032537
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane
CID 142972471

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate (CID 91758250) is methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate is COC(=O)c1nc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate?
The InChIKey is NLXYYZRZZVHURT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-22(24(30)32-5)28-23(29(18)17-20-14-10-7-11-15-20)21(16-19-12-8-6-9-13-19)27-25(31)33-26(2,3)4/h6-15,21H,16-17H2,1-5H3,(H,27,31)/t21-/m1/s1.
What are the key properties of methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate?
methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 91758250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).