1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid

C22H23N9O5 — CID 170939117

IUPAC1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3cccn3C)cn2C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1
InChIInChI=1S/C22H23N9O5/c1-28-7-5-6-13(28)19(32)26-15-10-30(3)17(24-15)21(34)23-12-8-14(29(2)9-12)20(33)27-16-11-31(4)18(25-16)22(35)36/h5-11H,1-4H3,(H,23,34)(H,26,32)(H,27,33)(H,35,36)
InChIKeyVDFHJAMRTAGQPF-UHFFFAOYSA-N
MW493.48 g/mol
LogP1.29
Rot. Bonds7

About 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid

1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid (PubChem CID 170939117) has the molecular formula C22H23N9O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
PubChem CID170939117
Molecular FormulaC22H23N9O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3cccn3C)cn2C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1
InChIInChI=1S/C22H23N9O5/c1-28-7-5-6-13(28)19(32)26-15-10-30(3)17(24-15)21(34)23-12-8-14(29(2)9-12)20(33)27-16-11-31(4)18(25-16)22(35)36/h5-11H,1-4H3,(H,23,34)(H,26,32)(H,27,33)(H,35,36)
InChIKeyVDFHJAMRTAGQPF-UHFFFAOYSA-N
XLogP1.29
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid with MolForge

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Related Compounds

N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide
CID 169291621
ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
CID 157094570
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 168980334
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 57398250
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
4-benzamido-1-methylimidazole-2-carboxylic acid
CID 121013976
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177
4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
CID 15460566
methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 170108124
3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoic acid
CID 149390856
1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 167441329

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid (CID 170939117) is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)c3cccn3C)cn2C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The InChIKey is VDFHJAMRTAGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O5/c1-28-7-5-6-13(28)19(32)26-15-10-30(3)17(24-15)21(34)23-12-8-14(29(2)9-12)20(33)27-16-11-31(4)18(25-16)22(35)36/h5-11H,1-4H3,(H,23,34)(H,26,32)(H,27,33)(H,35,36).
What are the key properties of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid?
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid has a molecular weight of 493.48 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid is sourced from PubChem (CID 170939117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).