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

C22H24N10O5 — CID 20820657

IUPACmethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C22H24N10O5/c1-29-7-6-23-16(29)19(33)27-14-10-32(4)18(26-14)21(35)28-15-11-31(3)17(25-15)20(34)24-12-8-13(22(36)37-5)30(2)9-12/h6-11H,1-5H3,(H,24,34)(H,27,33)(H,28,35)
InChIKeyPKLNJAKHNQZUDA-UHFFFAOYSA-N
MW508.50 g/mol
LogP0.77
Rot. Bonds7

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

methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 20820657) has the molecular formula C22H24N10O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID20820657
Molecular FormulaC22H24N10O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C22H24N10O5/c1-29-7-6-23-16(29)19(33)27-14-10-32(4)18(26-14)21(35)28-15-11-31(3)17(25-15)20(34)24-12-8-13(22(36)37-5)30(2)9-12/h6-11H,1-5H3,(H,24,34)(H,27,33)(H,28,35)
InChIKeyPKLNJAKHNQZUDA-UHFFFAOYSA-N
XLogP0.77
TPSA171.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 20820657) is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is PKLNJAKHNQZUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O5/c1-29-7-6-23-16(29)19(33)27-14-10-32(4)18(26-14)21(35)28-15-11-31(3)17(25-15)20(34)24-12-8-13(22(36)37-5)30(2)9-12/h6-11H,1-5H3,(H,24,34)(H,27,33)(H,28,35).
What are the key properties of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 20820657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).