methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazol-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]pyrrole-2-carboxylic acid

C54H56N12O17 — CID 162189317

About methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazol-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]pyrrole-2-carboxylic acid

methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazol-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]pyrrole-2-carboxylic acid (PubChem CID 162189317) 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]imidazol-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]pyrrole-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]imidazol-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]pyrrole-2-carboxylic acid
• PubChem CID: 162189317
• 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]imidazol-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]pyrrole-2-carboxylic acid
• SMILES: COC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)c4cc([N+](=O)[O-])cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O
• InChI: InChI=1S/C27H28N6O7.C14H15N3O5.C13H13N3O5/c1-29-12-16(6-20(29)23(34)8-17-7-22(27(37)40-5)30(2)13-17)9-25(36)26-28-18(14-32(26)4)10-24(35)21-11-19(33(38)39)15-31(21)3;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(3-11(14)13(18)19)4-12(17)10-5-9(16(20)21)7-15(10)2/h6-7,11-15H,8-10H2,1-5H3;4,6-8H,5H2,1-3H3;3,5-7H,4H2,1-2H3,(H,18,19)
• InChIKey: ZQBWRQSCOKHFGA-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]imidazol-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]pyrrole-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]imidazol-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]pyrrole-2-carboxylic acid (CID 162189317) is methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazol-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]pyrrole-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]imidazol-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]pyrrole-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]imidazol-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]pyrrole-2-carboxylic acid is COC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)c4cc([N+](=O)[O-])cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)O.

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]imidazol-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]pyrrole-2-carboxylic acid?

The InChIKey is ZQBWRQSCOKHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O7.C14H15N3O5.C13H13N3O5/c1-29-12-16(6-20(29)23(34)8-17-7-22(27(37)40-5)30(2)13-17)9-25(36)26-28-18(14-32(26)4)10-24(35)21-11-19(33(38)39)15-31(21)3;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(3-11(14)13(18)19)4-12(17)10-5-9(16(20)21)7-15(10)2/h6-7,11-15H,8-10H2,1-5H3;4,6-8H,5H2,1-3H3;3,5-7H,4H2,1-2H3,(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]imidazol-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]pyrrole-2-carboxylic acid?

methyl 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]imidazol-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]pyrrole-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]imidazol-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]pyrrole-2-carboxylic acid is sourced from PubChem (CID 162189317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).