methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate

C54H40N6O4 — CID 147474049

IUPACmethyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c[nH]2)cc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)OC)c(-c7ccc(-c8ccccc8)[nH]7)c6)[nH]5)cc4)cc3)c[nH]2)c1
InChIInChI=1S/C54H40N6O4/c1-63-53(61)42-28-40(51-55-31-49(59-51)36-11-7-4-8-12-36)27-41(29-42)52-56-32-50(60-52)38-19-15-34(16-20-38)33-13-17-37(18-14-33)46-23-24-47(57-46)39-21-22-43(54(62)64-2)44(30-39)48-26-25-45(58-48)35-9-5-3-6-10-35/h3-32,57-58H,1-2H3,(H,55,59)(H,56,60)
InChIKeyFCIJDDZGLBXHGM-UHFFFAOYSA-N
MW836.95 g/mol
LogP12.37
Rot. Bonds11

About methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate

methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate (PubChem CID 147474049) has the molecular formula C54H40N6O4 and a molecular weight of 836.95 g/mol. Its IUPAC name is methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate
PubChem CID147474049
Molecular FormulaC54H40N6O4
Molecular Weight836.95 g/mol
Exact Mass836.31
IUPAC Namemethyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c[nH]2)cc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)OC)c(-c7ccc(-c8ccccc8)[nH]7)c6)[nH]5)cc4)cc3)c[nH]2)c1
InChIInChI=1S/C54H40N6O4/c1-63-53(61)42-28-40(51-55-31-49(59-51)36-11-7-4-8-12-36)27-41(29-42)52-56-32-50(60-52)38-19-15-34(16-20-38)33-13-17-37(18-14-33)46-23-24-47(57-46)39-21-22-43(54(62)64-2)44(30-39)48-26-25-45(58-48)35-9-5-3-6-10-35/h3-32,57-58H,1-2H3,(H,55,59)(H,56,60)
InChIKeyFCIJDDZGLBXHGM-UHFFFAOYSA-N
XLogP12.37
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 512.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate with MolForge

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Related Compounds

benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-(4-benzamidophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156018062
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[[4-(methoxymethyl)benzoyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156019700
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 156015990
US10865384, Example 2m
CID 118303558
methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate
CID 148961751
dimethyl 2,5-bis(1H-benzimidazol-2-yl)benzene-1,4-dicarboxylate
CID 21826625
methyl 3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole-6-carboxylate
CID 11280843
methyl 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(1H-indol-5-ylmethyl)amino]methyl]benzoate
CID 18438188
Methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate
CID 19376747
iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
CID 20603230
5-Aminomethyl-2-{[(1H-benzoimidazol-2-ylmethyl)-(5,6,7,8-tetrahydro-quinolin-8-yl)-amino]-methyl}-benzoic acid methyl ester
CID 20725629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate?
The IUPAC name of methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate (CID 147474049) is methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate?
The canonical SMILES for methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate is COC(=O)c1cc(-c2nc(-c3ccccc3)c[nH]2)cc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)OC)c(-c7ccc(-c8ccccc8)[nH]7)c6)[nH]5)cc4)cc3)c[nH]2)c1.
What is the InChIKey of methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate?
The InChIKey is FCIJDDZGLBXHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N6O4/c1-63-53(61)42-28-40(51-55-31-49(59-51)36-11-7-4-8-12-36)27-41(29-42)52-56-32-50(60-52)38-19-15-34(16-20-38)33-13-17-37(18-14-33)46-23-24-47(57-46)39-21-22-43(54(62)64-2)44(30-39)48-26-25-45(58-48)35-9-5-3-6-10-35/h3-32,57-58H,1-2H3,(H,55,59)(H,56,60).
What are the key properties of methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate?
methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate has a molecular weight of 836.95 g/mol, XLogP of 12.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[4-[2-[3-methoxycarbonyl-5-(4-phenyl-1H-imidazol-2-yl)phenyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-pyrrol-2-yl]-2-(5-phenyl-1H-pyrrol-2-yl)benzoate is sourced from PubChem (CID 147474049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).