methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate

C22H22BrN5O3 — CID 130415148

IUPACmethyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CN(c2ccccc2)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C22H22BrN5O3/c1-31-22(30)25-12-20(29)28-14-27(17-5-3-2-4-6-17)13-19(28)21-24-11-18(26-21)15-7-9-16(23)10-8-15/h2-11,19H,12-14H2,1H3,(H,24,26)(H,25,30)/t19-/m0/s1
InChIKeyPFEIWHZIUZIIOY-IBGZPJMESA-N
MW484.35 g/mol
LogP3.54
Rot. Bonds5

About methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 130415148) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID130415148
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC Namemethyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CN(c2ccccc2)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C22H22BrN5O3/c1-31-22(30)25-12-20(29)28-14-27(17-5-3-2-4-6-17)13-19(28)21-24-11-18(26-21)15-7-9-16(23)10-8-15/h2-11,19H,12-14H2,1H3,(H,24,26)(H,25,30)/t19-/m0/s1
InChIKeyPFEIWHZIUZIIOY-IBGZPJMESA-N
XLogP3.54
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[(6R)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
CID 130414875
methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 70812965
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610358
methyl N-[2-[(2S)-2-[5-[4-[4-[2-(1,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 145150457
methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134270190
methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134422252
methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 130410360
methyl N-[1-[3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620598
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70879602
methyl N-[2-[(2S)-2-[5-[3-(2-fluorophenyl)-4-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 145269727
1-methyl-3-[2-oxo-2-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethyl]urea
CID 119037018
methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620255

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate (CID 130415148) is methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CN(c2ccccc2)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is PFEIWHZIUZIIOY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22BrN5O3/c1-31-22(30)25-12-20(29)28-14-27(17-5-3-2-4-6-17)13-19(28)21-24-11-18(26-21)15-7-9-16(23)10-8-15/h2-11,19H,12-14H2,1H3,(H,24,26)(H,25,30)/t19-/m0/s1.
What are the key properties of methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 484.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-phenylimidazolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 130415148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).