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

C39H53N9O4 — CID 131986563

IUPACethyl 4-[5-[5-[[1-(4-aminobutyl)-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)cccc3n2CCCCN)c(C)nn1CC
InChIInChI=1S/C39H53N9O4/c1-7-47-36(38(50)52-8-2)31(28(4)44-47)15-10-9-12-24-48-34(25-27(3)43-48)37(49)42-39-41-35-32(16-14-17-33(35)46(39)23-13-11-22-40)45(5)26-29-18-20-30(51-6)21-19-29/h14,16-21,25H,7-13,15,22-24,26,40H2,1-6H3,(H,41,42,49)
InChIKeyVSFQYNYFDUYBGI-UHFFFAOYSA-N
MW711.91 g/mol
LogP6.29
Rot. Bonds19

About ethyl 4-[5-[5-[[1-(4-aminobutyl)-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-aminobutyl)-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 131986563) has the molecular formula C39H53N9O4 and a molecular weight of 711.91 g/mol. Its IUPAC name is ethyl 4-[5-[5-[[1-(4-aminobutyl)-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-aminobutyl)-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID131986563
Molecular FormulaC39H53N9O4
Molecular Weight711.91 g/mol
Exact Mass711.42
IUPAC Nameethyl 4-[5-[5-[[1-(4-aminobutyl)-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)cccc3n2CCCCN)c(C)nn1CC
InChIInChI=1S/C39H53N9O4/c1-7-47-36(38(50)52-8-2)31(28(4)44-47)15-10-9-12-24-48-34(25-27(3)43-48)37(49)42-39-41-35-32(16-14-17-33(35)46(39)23-13-11-22-40)45(5)26-29-18-20-30(51-6)21-19-29/h14,16-21,25H,7-13,15,22-24,26,40H2,1-6H3,(H,41,42,49)
InChIKeyVSFQYNYFDUYBGI-UHFFFAOYSA-N
XLogP6.29
TPSA147.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[5-[[1-(4-aminobutyl)-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
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
4-[1-(Cyclopropylmethyl)-5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]benzimidazol-2-yl]benzamide
CID 71459438
5-[[5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-2-(2-hydroxyphenyl)benzimidazol-1-yl]methyl]-1H-pyridin-2-one
CID 136252877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[[1-(4-aminobutyl)-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-aminobutyl)-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (CID 131986563) is ethyl 4-[5-[5-[[1-(4-aminobutyl)-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-aminobutyl)-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-aminobutyl)-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)cccc3n2CCCCN)c(C)nn1CC.
What is the InChIKey of ethyl 4-[5-[5-[[1-(4-aminobutyl)-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is VSFQYNYFDUYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N9O4/c1-7-47-36(38(50)52-8-2)31(28(4)44-47)15-10-9-12-24-48-34(25-27(3)43-48)37(49)42-39-41-35-32(16-14-17-33(35)46(39)23-13-11-22-40)45(5)26-29-18-20-30(51-6)21-19-29/h14,16-21,25H,7-13,15,22-24,26,40H2,1-6H3,(H,41,42,49).
What are the key properties of ethyl 4-[5-[5-[[1-(4-aminobutyl)-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-aminobutyl)-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 711.91 g/mol, XLogP of 6.29, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[[1-(4-aminobutyl)-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 131986563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).