1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C38H44N12O7 — CID 155786900

IUPAC1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cn(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H44N12O7/c1-6-25-23(19-47(3)45-25)35(54)43-37-41-27-15-21(33(39)52)17-29(56-5)31(27)49(37)11-8-9-12-50-32-28(16-22(34(40)53)18-30(32)57-14-10-13-51)42-38(50)44-36(55)24-20-48(4)46-26(24)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,43,54)(H,42,44,55)/b9-8+
InChIKeySEDQKPHSRZPDRH-CMDGGOBGSA-N
MW780.85 g/mol
LogP2.71
Rot. Bonds17

About 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 155786900) has the molecular formula C38H44N12O7 and a molecular weight of 780.85 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID155786900
Molecular FormulaC38H44N12O7
Molecular Weight780.85 g/mol
Exact Mass780.35
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cn(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H44N12O7/c1-6-25-23(19-47(3)45-25)35(54)43-37-41-27-15-21(33(39)52)17-29(56-5)31(27)49(37)11-8-9-12-50-32-28(16-22(34(40)53)18-30(32)57-14-10-13-51)42-38(50)44-36(55)24-20-48(4)46-26(24)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,43,54)(H,42,44,55)/b9-8+
InChIKeySEDQKPHSRZPDRH-CMDGGOBGSA-N
XLogP2.71
TPSA254.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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
STING agonist-18
CID 132000129
4-(imidazol-1-ylmethyl)-N-[7-methoxy-4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]benzamide
CID 137519080
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 155786900) is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cn(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is SEDQKPHSRZPDRH-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H44N12O7/c1-6-25-23(19-47(3)45-25)35(54)43-37-41-27-15-21(33(39)52)17-29(56-5)31(27)49(37)11-8-9-12-50-32-28(16-22(34(40)53)18-30(32)57-14-10-13-51)42-38(50)44-36(55)24-20-48(4)46-26(24)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,43,54)(H,42,44,55)/b9-8+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 780.85 g/mol, XLogP of 2.71, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 155786900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).