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

C21H22N10O5 — CID 22345559

IUPAC1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C21H22N10O5/c1-28-6-5-22-15(28)18(32)26-13-9-31(4)17(25-13)20(34)27-14-10-30(3)16(24-14)19(33)23-11-7-12(21(35)36)29(2)8-11/h5-10H,1-4H3,(H,23,33)(H,26,32)(H,27,34)(H,35,36)
InChIKeyBTWVLSMDHYXSGG-UHFFFAOYSA-N
MW494.47 g/mol
LogP0.68
Rot. Bonds7

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

1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 22345559) has the molecular formula C21H22N10O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID22345559
Molecular FormulaC21H22N10O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C21H22N10O5/c1-28-6-5-22-15(28)18(32)26-13-9-31(4)17(25-13)20(34)27-14-10-30(3)16(24-14)19(33)23-11-7-12(21(35)36)29(2)8-11/h5-10H,1-4H3,(H,23,33)(H,26,32)(H,27,34)(H,35,36)
InChIKeyBTWVLSMDHYXSGG-UHFFFAOYSA-N
XLogP0.68
TPSA182.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 22345559) is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is BTWVLSMDHYXSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O5/c1-28-6-5-22-15(28)18(32)26-13-9-31(4)17(25-13)20(34)27-14-10-30(3)16(24-14)19(33)23-11-7-12(21(35)36)29(2)8-11/h5-10H,1-4H3,(H,23,33)(H,26,32)(H,27,34)(H,35,36).
What are the key properties of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 22345559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).