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

C67H71N13O16 — CID 157354893

IUPAC4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(CC=O)cn3C)cn2C)cc1C(=O)O.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(N)cn3C)cn2C)cc1C(=O)O.O=Cn1ccnc1
InChIInChI=1S/C22H23N3O5.C21H22N4O6.C20H22N4O4.C4H4N2O/c1-23-11-14(4-5-26)6-17(23)20(27)9-15-7-18(24(2)12-15)21(28)10-16-8-19(22(29)30)25(3)13-16;1-22-10-13(7-20(27)17-9-15(25(29)30)12-24(17)3)5-16(22)19(26)8-14-6-18(21(28)31-4)23(2)11-14;1-22-9-12(6-19(26)16-8-14(21)11-24(16)3)4-15(22)18(25)7-13-5-17(20(27)28)23(2)10-13;7-4-6-2-1-5-3-6/h5-8,11-13H,4,9-10H2,1-3H3,(H,29,30);5-6,9-12H,7-8H2,1-4H3;4-5,8-11H,6-7,21H2,1-3H3,(H,27,28);1-4H
InChIKeyBHYUBIPVOSNRRS-UHFFFAOYSA-N
MW1314.38 g/mol
LogP5.99
Rot. Bonds25

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

4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 157354893) has the molecular formula C67H71N13O16 and a molecular weight of 1314.38 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID157354893
Molecular FormulaC67H71N13O16
Molecular Weight1314.38 g/mol
Exact Mass1313.51
IUPAC Name4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(CC=O)cn3C)cn2C)cc1C(=O)O.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(N)cn3C)cn2C)cc1C(=O)O.O=Cn1ccnc1
InChIInChI=1S/C22H23N3O5.C21H22N4O6.C20H22N4O4.C4H4N2O/c1-23-11-14(4-5-26)6-17(23)20(27)9-15-7-18(24(2)12-15)21(28)10-16-8-19(22(29)30)25(3)13-16;1-22-10-13(7-20(27)17-9-15(25(29)30)12-24(17)3)5-16(22)19(26)8-14-6-18(21(28)31-4)23(2)11-14;1-22-9-12(6-19(26)16-8-14(21)11-24(16)3)4-15(22)18(25)7-13-5-17(20(27)28)23(2)10-13;7-4-6-2-1-5-3-6/h5-8,11-13H,4,9-10H2,1-3H3,(H,29,30);5-6,9-12H,7-8H2,1-4H3;4-5,8-11H,6-7,21H2,1-3H3,(H,27,28);1-4H
InChIKeyBHYUBIPVOSNRRS-UHFFFAOYSA-N
XLogP5.99
TPSA368.81 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms96
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.38
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 157354893) is 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid is COC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(CC=O)cn3C)cn2C)cc1C(=O)O.Cn1cc(CC(=O)c2cc(CC(=O)c3cc(N)cn3C)cn2C)cc1C(=O)O.O=Cn1ccnc1.
What is the InChIKey of 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is BHYUBIPVOSNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.C21H22N4O6.C20H22N4O4.C4H4N2O/c1-23-11-14(4-5-26)6-17(23)20(27)9-15-7-18(24(2)12-15)21(28)10-16-8-19(22(29)30)25(3)13-16;1-22-10-13(7-20(27)17-9-15(25(29)30)12-24(17)3)5-16(22)19(26)8-14-6-18(21(28)31-4)23(2)11-14;1-22-9-12(6-19(26)16-8-14(21)11-24(16)3)4-15(22)18(25)7-13-5-17(20(27)28)23(2)10-13;7-4-6-2-1-5-3-6/h5-8,11-13H,4,9-10H2,1-3H3,(H,29,30);5-6,9-12H,7-8H2,1-4H3;4-5,8-11H,6-7,21H2,1-3H3,(H,27,28);1-4H.
What are the key properties of 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 1314.38 g/mol, XLogP of 5.99, 25 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid;imidazole-1-carbaldehyde;methyl 1-methyl-4-[2-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate;1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-(2-oxoethyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157354893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).