methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid

C28H33F3N6O7 — CID 155556331

IUPACmethyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O5.C2HF3O2/c1-30(2)12-6-11-27-24(34)21-13-20(16-31(21)3)29-25(35)22-14-19(15-32(22)4)28-23(33)17-7-9-18(10-8-17)26(36)37-5;3-2(4,5)1(6)7/h7-10,13-16H,6,11-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,35);(H,6,7)
InChIKeyMMOVZFOYAWAGMZ-UHFFFAOYSA-N
MW622.60 g/mol
LogP2.97
Rot. Bonds10

About methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 155556331) has the molecular formula C28H33F3N6O7 and a molecular weight of 622.60 g/mol. Its IUPAC name is methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID155556331
Molecular FormulaC28H33F3N6O7
Molecular Weight622.60 g/mol
Exact Mass622.24
IUPAC Namemethyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O5.C2HF3O2/c1-30(2)12-6-11-27-24(34)21-13-20(16-31(21)3)29-25(35)22-14-19(15-32(22)4)28-23(33)17-7-9-18(10-8-17)26(36)37-5;3-2(4,5)1(6)7/h7-10,13-16H,6,11-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,35);(H,6,7)
InChIKeyMMOVZFOYAWAGMZ-UHFFFAOYSA-N
XLogP2.97
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid (CID 155556331) is methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is MMOVZFOYAWAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5.C2HF3O2/c1-30(2)12-6-11-27-24(34)21-13-20(16-31(21)3)29-25(35)22-14-19(15-32(22)4)28-23(33)17-7-9-18(10-8-17)26(36)37-5;3-2(4,5)1(6)7/h7-10,13-16H,6,11-12H2,1-5H3,(H,27,34)(H,28,33)(H,29,35);(H,6,7).
What are the key properties of methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 622.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155556331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).