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

C57H61N7O9 — CID 158682932

About 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

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 (PubChem CID 158682932) has the molecular formula C57H61N7O9 and a molecular weight of 988.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158682932
• Molecular Formula: C57H61N7O9
• Molecular Weight: 988.15 g/mol
• Exact Mass: 987.45
• IUPAC Name: 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
• SMILES: COC(=O)c1cc(-c2ccc(CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cc2)cn1C.COC(=O)c1cc(-c2ccc(N)cc2)cn1C.Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)CO
• InChI: InChI=1S/C26H25N3O3.C18H22N2O4.C13H14N2O2/c1-28-15-20(19-8-10-22(27)11-9-19)13-23(28)25(30)12-17-4-6-18(7-5-17)21-14-24(26(31)32-3)29(2)16-21;1-18(2,3)24-17(23)19-14-7-5-12(6-8-14)13-9-15(16(22)11-21)20(4)10-13;1-15-8-10(7-12(15)13(16)17-2)9-3-5-11(14)6-4-9/h4-11,13-16H,12,27H2,1-3H3;5-10,21H,11H2,1-4H3,(H,19,23);3-8H,14H2,1-2H3
• InChIKey: IFJGUUNMLWLLKP-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 217.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.15
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1cc(-c2ccc(CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cc2)cn1C.COC(=O)c1cc(-c2ccc(N)cc2)cn1C.Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)CO.

What is the InChIKey of 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?

The InChIKey is IFJGUUNMLWLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C18H22N2O4.C13H14N2O2/c1-28-15-20(19-8-10-22(27)11-9-19)13-23(28)25(30)12-17-4-6-18(7-5-17)21-14-24(26(31)32-3)29(2)16-21;1-18(2,3)24-17(23)19-14-7-5-12(6-8-14)13-9-15(16(22)11-21)20(4)10-13;1-15-8-10(7-12(15)13(16)17-2)9-3-5-11(14)6-4-9/h4-11,13-16H,12,27H2,1-3H3;5-10,21H,11H2,1-4H3,(H,19,23);3-8H,14H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 988.15 g/mol, XLogP of 9.77, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).