Tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
C106H141ClN31O23+ — CID 158622403
Data last refreshed: (MolForge compound catalog, from PubChem)
About Tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
Tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid (PubChem CID 158622403) has the molecular formula C106H141ClN31O23+ and a molecular weight of 2252.94 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid.
Molecular Properties
| Compound Name | Tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid |
|---|---|
| PubChem CID | 158622403 |
| Molecular Formula | C106H141ClN31O23+ |
| Molecular Weight | 2252.94 g/mol |
| Exact Mass | 2251.05 |
| IUPAC Name | tert-butyl N-[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamate;tert-butyl N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate;3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[4-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-amino-1-methylpyrrole-2-carboxylate;methyl 4-[(4-methyl-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)amino]butanoate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid |
| SMILES | CC(=O)c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCNc3n[n+]([O-])c4ccccc4[n+]3[O-])cn2C)cn1C.CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.COC(=O)CCCNc1n[n+](=O)c2ccccc2n1C.COC(=O)c1cc(N)cn1C.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.[O-][n+]1nc(Cl)nc2ccccc21 |
| InChI | InChI=1S/C28H36N10O5.C22H34N6O4.C18H24N4O4.C13H17N4O3.C11H16N2O4.C7H4ClN3O.C7H10N2O2/c1-34(2)14-8-13-29-26(40)23-16-20(18-35(23)3)32-27(41)24-15-19(17-36(24)4)31-25(39)11-7-12-30-28-33-38(43)22-10-6-5-9-21(22)37(28)42;1-22(2,3)32-21(31)25-16-12-18(28(7)14-16)20(30)24-15-11-17(27(6)13-15)19(29)23-9-8-10-26(4)5;1-11(23)14-7-12(9-21(14)5)19-16(24)15-8-13(10-22(15)6)20-17(25)26-18(2,3)4;1-16-10-6-3-4-7-11(10)17(19)15-13(16)14-9-5-8-12(18)20-2;1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7;8-7-9-5-3-1-2-4-6(5)11(12)10-7;1-9-4-5(8)3-6(9)7(10)11-2/h5-6,9-10,15-18H,7-8,11-14H2,1-4H3,(H,29,40)(H,30,33)(H,31,39)(H,32,41);11-14H,8-10H2,1-7H3,(H,23,29)(H,24,30)(H,25,31);7-10H,1-6H3,(H,19,24)(H,20,25);3-4,6-7H,5,8-9H2,1-2H3,(H,14,15,19);5-6H,1-4H3,(H,12,16)(H,14,15);1-4H;3-4H,8H2,1-2H3/q;;;+1;;; |
| InChIKey | ZRDHKUVMIVLNIN-UHFFFAOYSA-N |
| XLogP | 10.99 |
| TPSA | 652.84 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2252.94 |
| LogP ≤ 5 | 10.99 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158622403 — identifiers, structure, computed properties (public domain)
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