ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

C46H59N11O5 — CID 131986592

IUPACethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2N)c(C)nn1CC
InChIInChI=1S/C46H59N11O5/c1-7-56-42(45(60)62-8-2)35(31(4)53-56)15-10-9-12-26-57-40(27-30(3)52-57)44(59)51-46-50-41-38(54(5)29-32-18-21-34(61-6)22-19-32)16-14-17-39(41)55(46)25-13-11-24-49-37-23-20-33(43(48)58)28-36(37)47/h14,16-23,27-28,49H,7-13,15,24-26,29,47H2,1-6H3,(H2,48,58)(H,50,51,59)
InChIKeyYYXBBCLPUSXBHX-UHFFFAOYSA-N
MW846.05 g/mol
LogP7.13
Rot. Bonds22

About ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 131986592) has the molecular formula C46H59N11O5 and a molecular weight of 846.05 g/mol. Its IUPAC name is ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID131986592
Molecular FormulaC46H59N11O5
Molecular Weight846.05 g/mol
Exact Mass845.47
IUPAC Nameethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2N)c(C)nn1CC
InChIInChI=1S/C46H59N11O5/c1-7-56-42(45(60)62-8-2)35(31(4)53-56)15-10-9-12-26-57-40(27-30(3)52-57)44(59)51-46-50-41-38(54(5)29-32-18-21-34(61-6)22-19-32)16-14-17-39(41)55(46)25-13-11-24-49-37-23-20-33(43(48)58)28-36(37)47/h14,16-23,27-28,49H,7-13,15,24-26,29,47H2,1-6H3,(H2,48,58)(H,50,51,59)
InChIKeyYYXBBCLPUSXBHX-UHFFFAOYSA-N
XLogP7.13
TPSA202.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.05
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

Diabzi sting agonist-1
CID 131986624
benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 131997755
STING agonist-17
CID 164887458
STING agonist-13
CID 164887459
3-{5-[3-Ethyl-5-(5-Methylfuran-2-Yl)-1h-Pyrazol-1-Yl]-1-[(6-Oxo-1,6-Dihydropyridin-3-Yl)methyl]-1h-Benzimidazol-2-Yl}-4-Hydroxybenzoic Acid
CID 135566712
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 131986582
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]butyl]carbamate
CID 131997742
STING agonist-18
CID 132000129
benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]propyl]carbamate
CID 153623522
benzyl (3-(5-carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-(3-methoxypropoxy)-1H-benzo[d]imidazol-1-yl)propyl)carbamate
CID 155797702
4-[5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
CID 71455766
ethyl 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 136042329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (CID 131986592) is ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2N)c(C)nn1CC.
What is the InChIKey of ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is YYXBBCLPUSXBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N11O5/c1-7-56-42(45(60)62-8-2)35(31(4)53-56)15-10-9-12-26-57-40(27-30(3)52-57)44(59)51-46-50-41-38(54(5)29-32-18-21-34(61-6)22-19-32)16-14-17-39(41)55(46)25-13-11-24-49-37-23-20-33(43(48)58)28-36(37)47/h14,16-23,27-28,49H,7-13,15,24-26,29,47H2,1-6H3,(H2,48,58)(H,50,51,59).
What are the key properties of ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 846.05 g/mol, XLogP of 7.13, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 131986592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).