2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide

C79H97N21O6 — CID 138648948

IUPAC2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C79H97N21O6/c1-94(52-70(101)80-24-34-97-40-44-99(45-41-97)38-28-84-78(105)60-18-22-64-68(50-60)92-74(88-64)56-12-8-54(9-13-56)72-86-62-20-16-58(48-66(62)90-72)76(103)82-26-36-95-30-4-2-5-31-95)53-71(102)81-25-35-98-42-46-100(47-43-98)39-29-85-79(106)61-19-23-65-69(51-61)93-75(89-65)57-14-10-55(11-15-57)73-87-63-21-17-59(49-67(63)91-73)77(104)83-27-37-96-32-6-3-7-33-96/h8-23,48-51H,2-7,24-47,52-53H2,1H3,(H,80,101)(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,85,106)(H,86,90)(H,87,91)(H,88,92)(H,89,93)
InChIKeyKUADVSYQWWBIGI-UHFFFAOYSA-N
MW1436.79 g/mol
LogP5.85
Rot. Bonds30

About 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide

2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 138648948) has the molecular formula C79H97N21O6 and a molecular weight of 1436.79 g/mol. Its IUPAC name is 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
PubChem CID138648948
Molecular FormulaC79H97N21O6
Molecular Weight1436.79 g/mol
Exact Mass1435.79
IUPAC Name2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C79H97N21O6/c1-94(52-70(101)80-24-34-97-40-44-99(45-41-97)38-28-84-78(105)60-18-22-64-68(50-60)92-74(88-64)56-12-8-54(9-13-56)72-86-62-20-16-58(48-66(62)90-72)76(103)82-26-36-95-30-4-2-5-31-95)53-71(102)81-25-35-98-42-46-100(47-43-98)39-29-85-79(106)61-19-23-65-69(51-61)93-75(89-65)57-14-10-55(11-15-57)73-87-63-21-17-59(49-67(63)91-73)77(104)83-27-37-96-32-6-3-7-33-96/h8-23,48-51H,2-7,24-47,52-53H2,1H3,(H,80,101)(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,85,106)(H,86,90)(H,87,91)(H,88,92)(H,89,93)
InChIKeyKUADVSYQWWBIGI-UHFFFAOYSA-N
XLogP5.85
TPSA312.00 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.79
LogP ≤ 55.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide (CID 138648948) is 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide is CN(CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)CC(=O)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1.
What is the InChIKey of 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KUADVSYQWWBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H97N21O6/c1-94(52-70(101)80-24-34-97-40-44-99(45-41-97)38-28-84-78(105)60-18-22-64-68(50-60)92-74(88-64)56-12-8-54(9-13-56)72-86-62-20-16-58(48-66(62)90-72)76(103)82-26-36-95-30-4-2-5-31-95)53-71(102)81-25-35-98-42-46-100(47-43-98)39-29-85-79(106)61-19-23-65-69(51-61)93-75(89-65)57-14-10-55(11-15-57)73-87-63-21-17-59(49-67(63)91-73)77(104)83-27-37-96-32-6-3-7-33-96/h8-23,48-51H,2-7,24-47,52-53H2,1H3,(H,80,101)(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,85,106)(H,86,90)(H,87,91)(H,88,92)(H,89,93).
What are the key properties of 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?
2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 1436.79 g/mol, XLogP of 5.85, 30 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-[4-[2-[[2-[methyl-[2-oxo-2-[2-[4-[2-[[2-[4-[6-(2-piperidin-1-ylethylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethylamino]ethyl]amino]acetyl]amino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).