2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide

C39H42N12O5 — CID 142842686

IUPAC2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(C(=O)NCCOCCNC(=O)Nc3nc4c(C(=O)N5CCCCC5)cc(-c5cccnc5)cc4[nH]3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C39H42N12O5/c1-2-42-38(54)49-36-45-30-20-26(24-8-6-10-40-22-24)18-28(32(30)47-36)34(52)43-12-16-56-17-13-44-39(55)50-37-46-31-21-27(25-9-7-11-41-23-25)19-29(33(31)48-37)35(53)51-14-4-3-5-15-51/h6-11,18-23H,2-5,12-17H2,1H3,(H,43,52)(H3,42,45,47,49,54)(H3,44,46,48,50,55)
InChIKeyCFYQGLGFVDRZAZ-UHFFFAOYSA-N
MW758.84 g/mol
LogP4.90
Rot. Bonds13

About 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide

2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide (PubChem CID 142842686) has the molecular formula C39H42N12O5 and a molecular weight of 758.84 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide
PubChem CID142842686
Molecular FormulaC39H42N12O5
Molecular Weight758.84 g/mol
Exact Mass758.34
IUPAC Name2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(C(=O)NCCOCCNC(=O)Nc3nc4c(C(=O)N5CCCCC5)cc(-c5cccnc5)cc4[nH]3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C39H42N12O5/c1-2-42-38(54)49-36-45-30-20-26(24-8-6-10-40-22-24)18-28(32(30)47-36)34(52)43-12-16-56-17-13-44-39(55)50-37-46-31-21-27(25-9-7-11-41-23-25)19-29(33(31)48-37)35(53)51-14-4-3-5-15-51/h6-11,18-23H,2-5,12-17H2,1H3,(H,43,52)(H3,42,45,47,49,54)(H3,44,46,48,50,55)
InChIKeyCFYQGLGFVDRZAZ-UHFFFAOYSA-N
XLogP4.90
TPSA224.04 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 54.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-{(S)-2-[2-(1H-benzoimidazol-5-yl)-ethylamino]-1-methyl-ethyl}-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide (CID 142842686) is 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide is CCNC(=O)Nc1nc2c(C(=O)NCCOCCNC(=O)Nc3nc4c(C(=O)N5CCCCC5)cc(-c5cccnc5)cc4[nH]3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is CFYQGLGFVDRZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N12O5/c1-2-42-38(54)49-36-45-30-20-26(24-8-6-10-40-22-24)18-28(32(30)47-36)34(52)43-12-16-56-17-13-44-39(55)50-37-46-31-21-27(25-9-7-11-41-23-25)19-29(33(31)48-37)35(53)51-14-4-3-5-15-51/h6-11,18-23H,2-5,12-17H2,1H3,(H,43,52)(H3,42,45,47,49,54)(H3,44,46,48,50,55).
What are the key properties of 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide?
2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 758.84 g/mol, XLogP of 4.90, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)-N-[2-[2-[[4-(piperidine-1-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamoylamino]ethoxy]ethyl]-6-pyridin-3-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 142842686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).