3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate

C94H109N13O31 — CID 157061238

About 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate

3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate (PubChem CID 157061238) has the molecular formula C94H109N13O31 and a molecular weight of 1916.97 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate
• PubChem CID: 157061238
• Molecular Formula: C94H109N13O31
• Molecular Weight: 1916.97 g/mol
• Exact Mass: 1915.74
• IUPAC Name: 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate
• SMILES: CCCCn1cc([N+](=O)[O-])cc1C(=O)C(=O)OCC.CCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1C.CCOC(=O)C(=O)c1cc([N+](=O)[O-])cn1CCC(=O)O.CCOC(=O)C(=O)c1cc([N+](=O)[O-])cn1CCCc1ccccc1.CCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
• InChI: InChI=1S/C35H40N4O8.C19H23N3O6.C17H18N2O5.C12H16N2O5.C11H12N2O7/c1-4-47-35(44)31-16-27(21-37(31)14-12-34(42)43)18-32(40)29-15-26(22-38(29)20-24(2)3)17-33(41)30-19-28(39(45)46)23-36(30)13-8-11-25-9-6-5-7-10-25;1-5-28-19(25)18(24)16-6-13(10-20(16)4)7-17(23)15-8-14(22(26)27)11-21(15)9-12(2)3;1-2-24-17(21)16(20)15-11-14(19(22)23)12-18(15)10-6-9-13-7-4-3-5-8-13;1-3-5-6-13-8-9(14(17)18)7-10(13)11(15)12(16)19-4-2;1-2-20-11(17)10(16)8-5-7(13(18)19)6-12(8)4-3-9(14)15/h5-7,9-10,15-16,19,21-24H,4,8,11-14,17-18,20H2,1-3H3,(H,42,43);6,8,10-12H,5,7,9H2,1-4H3;3-5,7-8,11-12H,2,6,9-10H2,1H3;7-8H,3-6H2,1-2H3;5-6H,2-4H2,1H3,(H,14,15)
• InChIKey: ABIXUQOQSAIOEW-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 580.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.97
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate?

The IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate (CID 157061238) is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate.

What is the SMILES notation for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate?

The canonical SMILES for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate is CCCCn1cc([N+](=O)[O-])cc1C(=O)C(=O)OCC.CCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1C.CCOC(=O)C(=O)c1cc([N+](=O)[O-])cn1CCC(=O)O.CCOC(=O)C(=O)c1cc([N+](=O)[O-])cn1CCCc1ccccc1.CCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O.

What is the InChIKey of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate?

The InChIKey is ABIXUQOQSAIOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O8.C19H23N3O6.C17H18N2O5.C12H16N2O5.C11H12N2O7/c1-4-47-35(44)31-16-27(21-37(31)14-12-34(42)43)18-32(40)29-15-26(22-38(29)20-24(2)3)17-33(41)30-19-28(39(45)46)23-36(30)13-8-11-25-9-6-5-7-10-25;1-5-28-19(25)18(24)16-6-13(10-20(16)4)7-17(23)15-8-14(22(26)27)11-21(15)9-12(2)3;1-2-24-17(21)16(20)15-11-14(19(22)23)12-18(15)10-6-9-13-7-4-3-5-8-13;1-3-5-6-13-8-9(14(17)18)7-10(13)11(15)12(16)19-4-2;1-2-20-11(17)10(16)8-5-7(13(18)19)6-12(8)4-3-9(14)15/h5-7,9-10,15-16,19,21-24H,4,8,11-14,17-18,20H2,1-3H3,(H,42,43);6,8,10-12H,5,7,9H2,1-4H3;3-5,7-8,11-12H,2,6,9-10H2,1H3;7-8H,3-6H2,1-2H3;5-6H,2-4H2,1H3,(H,14,15).

What are the key properties of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate?

3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate has a molecular weight of 1916.97 g/mol, XLogP of 13.69, 49 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 157061238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).