5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol

C64H58N12O6 — CID 123380145

IUPAC5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc3ccc(CC(C)(C)Oc4ccccc4-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3[nH]2)C(O)CN1c1ccccc1Oc1cccc(-c2ccc3nc(-c4c(O)cn(-c5ccccc5OCCC)c4N)[nH]c3c2)c1
InChIInChI=1S/C64H58N12O6/c1-4-28-80-52-21-10-7-18-46(52)74-33-49(77)56(58(74)65)63-71-43-27-25-38(31-45(43)73-63)37-14-13-15-39(30-37)81-53-22-11-8-19-47(53)75-34-50(78)57(59(75)66)62-70-42-26-24-36(29-44(42)72-62)32-64(2,3)82-54-23-12-9-20-48(54)76-35-51(79)55(60(76)67)61-68-40-16-5-6-17-41(40)69-61/h5-27,29-31,33,35,50,57,66,77-79H,4,28,32,34,65,67H2,1-3H3,(H,68,69)(H,70,72)(H,71,73)/b66-59+
InChIKeyLYERWKRHNOMAKJ-YWEYMFJHSA-N
MW1091.25 g/mol
LogP12.40
Rot. Bonds16

About 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol

5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol (PubChem CID 123380145) has the molecular formula C64H58N12O6 and a molecular weight of 1091.25 g/mol. Its IUPAC name is 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol
PubChem CID123380145
Molecular FormulaC64H58N12O6
Molecular Weight1091.25 g/mol
Exact Mass1090.46
IUPAC Name5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc3ccc(CC(C)(C)Oc4ccccc4-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3[nH]2)C(O)CN1c1ccccc1Oc1cccc(-c2ccc3nc(-c4c(O)cn(-c5ccccc5OCCC)c4N)[nH]c3c2)c1
InChIInChI=1S/C64H58N12O6/c1-4-28-80-52-21-10-7-18-46(52)74-33-49(77)56(58(74)65)63-71-43-27-25-38(31-45(43)73-63)37-14-13-15-39(30-37)81-53-22-11-8-19-47(53)75-34-50(78)57(59(75)66)62-70-42-26-24-36(29-44(42)72-62)32-64(2,3)82-54-23-12-9-20-48(54)76-35-51(79)55(60(76)67)61-68-40-16-5-6-17-41(40)69-61/h5-27,29-31,33,35,50,57,66,77-79H,4,28,32,34,65,67H2,1-3H3,(H,68,69)(H,70,72)(H,71,73)/b66-59+
InChIKeyLYERWKRHNOMAKJ-YWEYMFJHSA-N
XLogP12.40
TPSA263.41 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.25
LogP ≤ 512.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol?
The IUPAC name of 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol (CID 123380145) is 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol.
What is the SMILES notation for 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol?
The canonical SMILES for 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol is [H]/N=C1\C(c2nc3ccc(CC(C)(C)Oc4ccccc4-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3[nH]2)C(O)CN1c1ccccc1Oc1cccc(-c2ccc3nc(-c4c(O)cn(-c5ccccc5OCCC)c4N)[nH]c3c2)c1.
What is the InChIKey of 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol?
The InChIKey is LYERWKRHNOMAKJ-YWEYMFJHSA-N. The full InChI is InChI=1S/C64H58N12O6/c1-4-28-80-52-21-10-7-18-46(52)74-33-49(77)56(58(74)65)63-71-43-27-25-38(31-45(43)73-63)37-14-13-15-39(30-37)81-53-22-11-8-19-47(53)75-34-50(78)57(59(75)66)62-70-42-26-24-36(29-44(42)72-62)32-64(2,3)82-54-23-12-9-20-48(54)76-35-51(79)55(60(76)67)61-68-40-16-5-6-17-41(40)69-61/h5-27,29-31,33,35,50,57,66,77-79H,4,28,32,34,65,67H2,1-3H3,(H,68,69)(H,70,72)(H,71,73)/b66-59+.
What are the key properties of 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol?
5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol has a molecular weight of 1091.25 g/mol, XLogP of 12.40, 16 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[3-[2-[3-[6-[2-[2-[2-amino-3-(1H-benzimidazol-2-yl)-4-hydroxypyrrol-1-yl]phenoxy]-2-methylpropyl]-1H-benzimidazol-2-yl]-4-hydroxy-2-iminopyrrolidin-1-yl]phenoxy]phenyl]-1H-benzimidazol-2-yl]-1-(2-propoxyphenyl)pyrrol-3-ol is sourced from PubChem (CID 123380145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).