4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid

C37H44N8O10S — CID 155539445

IUPAC4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid
SMILESCOCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc6nonc6c5)cc4)cn3C)cn2C)CC1.O=S(=O)(O)O
InChIInChI=1S/C37H42N8O6.H2O4S/c1-43-24-29(21-33(43)36(47)38-14-17-45-15-12-30(13-16-45)50-19-18-49-3)40-37(48)34-22-28(23-44(34)2)39-35(46)27-9-6-25(7-10-27)4-5-26-8-11-31-32(20-26)42-51-41-31;1-5(2,3)4/h4-11,20-24,30H,12-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,48);(H2,1,2,3,4)/b5-4+;
InChIKeyFKXGMUVXWIHPDE-FXRZFVDSSA-N
MW792.87 g/mol
LogP3.78
Rot. Bonds14

About 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid

4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid (PubChem CID 155539445) has the molecular formula C37H44N8O10S and a molecular weight of 792.87 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid
PubChem CID155539445
Molecular FormulaC37H44N8O10S
Molecular Weight792.87 g/mol
Exact Mass792.29
IUPAC Name4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid
SMILESCOCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc6nonc6c5)cc4)cn3C)cn2C)CC1.O=S(=O)(O)O
InChIInChI=1S/C37H42N8O6.H2O4S/c1-43-24-29(21-33(43)36(47)38-14-17-45-15-12-30(13-16-45)50-19-18-49-3)40-37(48)34-22-28(23-44(34)2)39-35(46)27-9-6-25(7-10-27)4-5-26-8-11-31-32(20-26)42-51-41-31;1-5(2,3)4/h4-11,20-24,30H,12-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,48);(H2,1,2,3,4)/b5-4+;
InChIKeyFKXGMUVXWIHPDE-FXRZFVDSSA-N
XLogP3.78
TPSA232.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.87
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 175959468
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326117
N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 155557108
N-[5-[[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide;sulfuric acid
CID 155540227
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326036
N-[5-[[3-amino-3-[2-(oxan-4-yl)ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 170325997
N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 170326114
2-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
CID 67392648
1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326009
3-(3-amino-3-ethyliminopropyl)-4-[[4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 177291104
4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 44626463
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid?
The IUPAC name of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid (CID 155539445) is 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid.
What is the SMILES notation for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid?
The canonical SMILES for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid is COCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc6nonc6c5)cc4)cn3C)cn2C)CC1.O=S(=O)(O)O.
What is the InChIKey of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid?
The InChIKey is FKXGMUVXWIHPDE-FXRZFVDSSA-N. The full InChI is InChI=1S/C37H42N8O6.H2O4S/c1-43-24-29(21-33(43)36(47)38-14-17-45-15-12-30(13-16-45)50-19-18-49-3)40-37(48)34-22-28(23-44(34)2)39-35(46)27-9-6-25(7-10-27)4-5-26-8-11-31-32(20-26)42-51-41-31;1-5(2,3)4/h4-11,20-24,30H,12-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,48);(H2,1,2,3,4)/b5-4+;.
What are the key properties of 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid?
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid has a molecular weight of 792.87 g/mol, XLogP of 3.78, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid is sourced from PubChem (CID 155539445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).