N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

C75H90N20O5 — CID 138618261

IUPACN-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C75H90N20O5/c96-71(76-23-33-90-29-3-1-4-30-90)55-15-19-59-63(47-55)86-67(82-59)51-7-11-53(12-8-51)69-84-61-21-17-57(49-65(61)88-69)73(98)78-25-35-92-39-43-94(44-40-92)37-27-80-75(100)81-28-38-95-45-41-93(42-46-95)36-26-79-74(99)58-18-22-62-66(50-58)89-70(85-62)54-13-9-52(10-14-54)68-83-60-20-16-56(48-64(60)87-68)72(97)77-24-34-91-31-5-2-6-32-91/h7-22,47-50H,1-6,23-46H2,(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,82,86)(H,83,87)(H,84,88)(H,85,89)(H2,80,81,100)
InChIKeyUOGNTRJNYSDDKG-UHFFFAOYSA-N
MW1351.68 g/mol
LogP6.99
Rot. Bonds26

About N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138618261) has the molecular formula C75H90N20O5 and a molecular weight of 1351.68 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID138618261
Molecular FormulaC75H90N20O5
Molecular Weight1351.68 g/mol
Exact Mass1350.74
IUPAC NameN-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C75H90N20O5/c96-71(76-23-33-90-29-3-1-4-30-90)55-15-19-59-63(47-55)86-67(82-59)51-7-11-53(12-8-51)69-84-61-21-17-57(49-65(61)88-69)73(98)78-25-35-92-39-43-94(44-40-92)37-27-80-75(100)81-28-38-95-45-41-93(42-46-95)36-26-79-74(99)58-18-22-62-66(50-58)89-70(85-62)54-13-9-52(10-14-54)68-83-60-20-16-56(48-64(60)87-68)72(97)77-24-34-91-31-5-2-6-32-91/h7-22,47-50H,1-6,23-46H2,(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,82,86)(H,83,87)(H,84,88)(H,85,89)(H2,80,81,100)
InChIKeyUOGNTRJNYSDDKG-UHFFFAOYSA-N
XLogP6.99
TPSA291.69 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.68
LogP ≤ 56.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (CID 138618261) is N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1)NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is UOGNTRJNYSDDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H90N20O5/c96-71(76-23-33-90-29-3-1-4-30-90)55-15-19-59-63(47-55)86-67(82-59)51-7-11-53(12-8-51)69-84-61-21-17-57(49-65(61)88-69)73(98)78-25-35-92-39-43-94(44-40-92)37-27-80-75(100)81-28-38-95-45-41-93(42-46-95)36-26-79-74(99)58-18-22-62-66(50-58)89-70(85-62)54-13-9-52(10-14-54)68-83-60-20-16-56(48-64(60)87-68)72(97)77-24-34-91-31-5-2-6-32-91/h7-22,47-50H,1-6,23-46H2,(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,82,86)(H,83,87)(H,84,88)(H,85,89)(H2,80,81,100).
What are the key properties of N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 1351.68 g/mol, XLogP of 6.99, 26 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-2-[4-[6-[2-[4-[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]ethylcarbamoylamino]ethyl]piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138618261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).