methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid

C54H56N12O17 — CID 158989571

About methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid

methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid (PubChem CID 158989571) has the molecular formula C54H56N12O17 and a molecular weight of 1145.11 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid.

Molecular Properties

• Compound Name: methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid
• PubChem CID: 158989571
• Molecular Formula: C54H56N12O17
• Molecular Weight: 1145.11 g/mol
• Exact Mass: 1144.39
• IUPAC Name: methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid
• SMILES: COC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc([N+](=O)[O-])cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc([N+](=O)[O-])cc1C(=O)Cc1cn(C)c(C(=O)O)n1
• InChI: InChI=1S/C28H29N5O7.C14H15N3O5.C12H12N4O5/c1-29-13-17(6-22(29)26(35)11-19-8-24(28(37)40-5)31(3)15-19)9-25(34)21-7-18(14-30(21)2)10-27(36)23-12-20(33(38)39)16-32(23)4;1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2;1-14-6-8(16(20)21)4-9(14)10(17)3-7-5-15(2)11(13-7)12(18)19/h6-8,12-16H,9-11H2,1-5H3;4,6-8H,5H2,1-3H3;4-6H,3H2,1-2H3,(H,18,19)
• InChIKey: JPZMKAGVJZFKRB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 357.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.11
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid?

The IUPAC name of methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid (CID 158989571) is methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid.

What is the SMILES notation for methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid?

The canonical SMILES for methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid is COC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4cc([N+](=O)[O-])cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc([N+](=O)[O-])cc1C(=O)Cc1cn(C)c(C(=O)O)n1.

What is the InChIKey of methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid?

The InChIKey is JPZMKAGVJZFKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7.C14H15N3O5.C12H12N4O5/c1-29-13-17(6-22(29)26(35)11-19-8-24(28(37)40-5)31(3)15-19)9-25(34)21-7-18(14-30(21)2)10-27(36)23-12-20(33(38)39)16-32(23)4;1-15-7-9(4-12(15)14(19)22-3)5-13(18)11-6-10(17(20)21)8-16(11)2;1-14-6-8(16(20)21)4-9(14)10(17)3-7-5-15(2)11(13-7)12(18)19/h6-8,12-16H,9-11H2,1-5H3;4,6-8H,5H2,1-3H3;4-6H,3H2,1-2H3,(H,18,19).

What are the key properties of methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid?

methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid has a molecular weight of 1145.11 g/mol, XLogP of 5.29, 21 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 158989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).