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

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 158622403) 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is ZRDHKUVMIVLNIN-UHFFFAOYSA-N. The full InChI is 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;;;.

What are the key properties of 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 has a molecular weight of 2252.94 g/mol, XLogP of 10.99, 33 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158622403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).