5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol

C47H44N8O7 — CID 123177412

IUPAC5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol
SMILESCOCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1-c1cc(OC)cc(OCc2ccc3nc(-c4c(O)c(-c5ccccc5)n(-c5cc(OC)cc(OC)c5)c4N)[nH]c3c2)c1
InChIInChI=1S/C47H44N8O7/c1-58-17-16-54-40(42(56)38(44(54)48)46-50-34-12-8-9-13-35(34)51-46)28-19-30(59-2)24-33(20-28)62-25-26-14-15-36-37(18-26)53-47(52-36)39-43(57)41(27-10-6-5-7-11-27)55(45(39)49)29-21-31(60-3)23-32(22-29)61-4/h5-15,18-24,56-57H,16-17,25,48-49H2,1-4H3,(H,50,51)(H,52,53)
InChIKeyAYNGFUVEEUKVPE-UHFFFAOYSA-N
MW832.92 g/mol
LogP8.53
Rot. Bonds14

About 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol

5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol (PubChem CID 123177412) has the molecular formula C47H44N8O7 and a molecular weight of 832.92 g/mol. Its IUPAC name is 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol
PubChem CID123177412
Molecular FormulaC47H44N8O7
Molecular Weight832.92 g/mol
Exact Mass832.33
IUPAC Name5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol
SMILESCOCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1-c1cc(OC)cc(OCc2ccc3nc(-c4c(O)c(-c5ccccc5)n(-c5cc(OC)cc(OC)c5)c4N)[nH]c3c2)c1
InChIInChI=1S/C47H44N8O7/c1-58-17-16-54-40(42(56)38(44(54)48)46-50-34-12-8-9-13-35(34)51-46)28-19-30(59-2)24-33(20-28)62-25-26-14-15-36-37(18-26)53-47(52-36)39-43(57)41(27-10-6-5-7-11-27)55(45(39)49)29-21-31(60-3)23-32(22-29)61-4/h5-15,18-24,56-57H,16-17,25,48-49H2,1-4H3,(H,50,51)(H,52,53)
InChIKeyAYNGFUVEEUKVPE-UHFFFAOYSA-N
XLogP8.53
TPSA205.87 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 58.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol with MolForge

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Related Compounds

2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54114233
2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54472204
2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)-1H-benzimidazole
CID 59699391
5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol
CID 123430457
5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol
CID 123976920
2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium
CID 137042893
2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol
CID 142596750
N'-[2-[(4-fluoro-2-phenyl-1,9-dihydroimidazo[4,5-b]carbazol-10-yl)oxy]ethyl]-N,N'-dimethyl-N-[2-[(2-phenyl-1,9-dihydroimidazo[4,5-b]carbazol-4-yl)oxy]ethyl]ethane-1,2-diamine
CID 156868512
2-[[4-(1,1-Difluoroethyl)phenoxy]methyl]-6-(3-methylbutoxy)-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(3-methoxyphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(3-methylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(4-methylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;2-[(3-methoxyphenoxy)methyl]-6-(3-methylbutoxy)-1-(2-methylpropyl)benzimidazole
CID 158117187
2-[[4-(1,1-Difluoroethyl)phenoxy]methyl]-6-(3-methylbutoxy)-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(3-methoxyphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(3-methylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;6-ethoxy-2-[(4-methylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole;6-ethoxy-1-(2-methylpropyl)-2-(2-phenylethyl)benzimidazole;2-[(3-methoxyphenoxy)methyl]-6-(3-methylbutoxy)-1-(2-methylpropyl)benzimidazole
CID 159034041
4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol
CID 162612145
1-[2-[(4-Fluoro-2-phenyl-1,9-dihydroimidazo[4,5-b]carbazol-10-yl)oxy]ethyl]-1,2-dimethyl-2-[2-[(2-phenyl-1,9-dihydroimidazo[4,5-b]carbazol-4-yl)oxy]ethyl]hydrazine
CID 169981825

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol?
The IUPAC name of 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol (CID 123177412) is 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol.
What is the SMILES notation for 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol?
The canonical SMILES for 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol is COCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1-c1cc(OC)cc(OCc2ccc3nc(-c4c(O)c(-c5ccccc5)n(-c5cc(OC)cc(OC)c5)c4N)[nH]c3c2)c1.
What is the InChIKey of 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol?
The InChIKey is AYNGFUVEEUKVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N8O7/c1-58-17-16-54-40(42(56)38(44(54)48)46-50-34-12-8-9-13-35(34)51-46)28-19-30(59-2)24-33(20-28)62-25-26-14-15-36-37(18-26)53-47(52-36)39-43(57)41(27-10-6-5-7-11-27)55(45(39)49)29-21-31(60-3)23-32(22-29)61-4/h5-15,18-24,56-57H,16-17,25,48-49H2,1-4H3,(H,50,51)(H,52,53).
What are the key properties of 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol?
5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol has a molecular weight of 832.92 g/mol, XLogP of 8.53, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[[3-[5-amino-4-(1H-benzimidazol-2-yl)-3-hydroxy-1-(2-methoxyethyl)pyrrol-2-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-(3,5-dimethoxyphenyl)-2-phenylpyrrol-3-ol is sourced from PubChem (CID 123177412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).