1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C36H42N12O6+2 — CID 175670625

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCC[n+]1[nH]c(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)[nH][n+]2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H6,37,38,39,40,41,42,49,50,51,52)/p+2/b10-9+
InChIKeyPSZBSUBVGWBLJV-MDZDMXLPSA-P
MW738.81 g/mol
LogP2.25
Rot. Bonds14

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 175670625) has the molecular formula C36H42N12O6+2 and a molecular weight of 738.81 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID175670625
Molecular FormulaC36H42N12O6+2
Molecular Weight738.81 g/mol
Exact Mass738.33
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCC[n+]1[nH]c(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)[nH][n+]2CC)nc2cc(C(N)=O)cc(OC)c21
InChIInChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H6,37,38,39,40,41,42,49,50,51,52)/p+2/b10-9+
InChIKeyPSZBSUBVGWBLJV-MDZDMXLPSA-P
XLogP2.25
TPSA237.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-31
CID 155817513
STING agonist-17
CID 164887458
STING agonist-13
CID 164887459
STING agonist-9
CID 164517085
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
1-butyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-7-methoxy-1H-benzo[d]imidazole-5-carboxamide
CID 131987548
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-propylbenzimidazole-5-carboxamide
CID 131987561
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
4-(imidazol-1-ylmethyl)-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]benzamide
CID 137519080

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 175670625) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CC[n+]1[nH]c(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)[nH][n+]2CC)nc2cc(C(N)=O)cc(OC)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is PSZBSUBVGWBLJV-MDZDMXLPSA-P. The full InChI is InChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H6,37,38,39,40,41,42,49,50,51,52)/p+2/b10-9+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 738.81 g/mol, XLogP of 2.25, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 175670625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).