N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

C60H76N14O12 — CID 137133248

IUPACN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C60H76N14O12/c1-72-24-26-74(27-25-72)45-37-49(57-52(38-45)70-59(71-57)44-8-11-50-51(36-44)69-58(68-50)43-6-9-46(75)10-7-43)60(80)67-16-23-73(21-12-53(76)63-17-28-81-32-34-83-30-19-65-55(78)41-85-47-4-2-14-61-39-47)22-13-54(77)64-18-29-82-33-35-84-31-20-66-56(79)42-86-48-5-3-15-62-40-48/h2-11,14-15,36-40,75H,12-13,16-35,41-42H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71)
InChIKeyAYHHJODASHGIMO-UHFFFAOYSA-N
MW1185.35 g/mol
LogP2.52
Rot. Bonds37

About N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 137133248) has the molecular formula C60H76N14O12 and a molecular weight of 1185.35 g/mol. Its IUPAC name is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID137133248
Molecular FormulaC60H76N14O12
Molecular Weight1185.35 g/mol
Exact Mass1184.58
IUPAC NameN-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C60H76N14O12/c1-72-24-26-74(27-25-72)45-37-49(57-52(38-45)70-59(71-57)44-8-11-50-51(36-44)69-58(68-50)43-6-9-46(75)10-7-43)60(80)67-16-23-73(21-12-53(76)63-17-28-81-32-34-83-30-19-65-55(78)41-85-47-4-2-14-61-39-47)22-13-54(77)64-18-29-82-33-35-84-31-20-66-56(79)42-86-48-5-3-15-62-40-48/h2-11,14-15,36-40,75H,12-13,16-35,41-42H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71)
InChIKeyAYHHJODASHGIMO-UHFFFAOYSA-N
XLogP2.52
TPSA313.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.35
LogP ≤ 52.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 137133248) is N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is CN1CCN(c2cc(C(=O)NCCN(CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)CCC(=O)NCCOCCOCCNC(=O)COc3cccnc3)c3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is AYHHJODASHGIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76N14O12/c1-72-24-26-74(27-25-72)45-37-49(57-52(38-45)70-59(71-57)44-8-11-50-51(36-44)69-58(68-50)43-6-9-46(75)10-7-43)60(80)67-16-23-73(21-12-53(76)63-17-28-81-32-34-83-30-19-65-55(78)41-85-47-4-2-14-61-39-47)22-13-54(77)64-18-29-82-33-35-84-31-20-66-56(79)42-86-48-5-3-15-62-40-48/h2-11,14-15,36-40,75H,12-13,16-35,41-42H2,1H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,69)(H,70,71).
What are the key properties of N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 1185.35 g/mol, XLogP of 2.52, 37 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[3-oxo-3-[2-[2-[2-[(2-pyridin-3-yloxyacetyl)amino]ethoxy]ethoxy]ethylamino]propyl]amino]ethyl]-2-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137133248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).