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

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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).