methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C25H26N6O4 — CID 160927737

IUPACmethyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C25H26N6O4/c1-29-12-16(15-5-7-17(26)8-6-15)9-20(29)22(32)11-19-14-31(3)23(27-19)24(33)28-18-10-21(25(34)35-4)30(2)13-18/h5-10,12-14H,11,26H2,1-4H3,(H,28,33)
InChIKeyJVXUBDFBUQSZPT-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 160927737) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID160927737
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Namemethyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nc(CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C25H26N6O4/c1-29-12-16(15-5-7-17(26)8-6-15)9-20(29)22(32)11-19-14-31(3)23(27-19)24(33)28-18-10-21(25(34)35-4)30(2)13-18/h5-10,12-14H,11,26H2,1-4H3,(H,28,33)
InChIKeyJVXUBDFBUQSZPT-UHFFFAOYSA-N
XLogP2.81
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
CID 118069032
methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 10686144
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130
methyl 1-methyl-5-[[1-methyl-4-[[1-methyl-4-(4-methylphenyl)pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 118070958
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
methyl 4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 117223159
methyl 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 69410524
tert-butyl 2-[2-[[4-(6-amino-3H-indol-2-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]acetate
CID 160780907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 160927737) is methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2nc(CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is JVXUBDFBUQSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-29-12-16(15-5-7-17(26)8-6-15)9-20(29)22(32)11-19-14-31(3)23(27-19)24(33)28-18-10-21(25(34)35-4)30(2)13-18/h5-10,12-14H,11,26H2,1-4H3,(H,28,33).
What are the key properties of methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 160927737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).