methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate

C42H53N14O11+ — CID 159718827

About methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate

methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 159718827) has the molecular formula C42H53N14O11+ and a molecular weight of 929.97 g/mol. Its IUPAC name is methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
• PubChem CID: 159718827
• Molecular Formula: C42H53N14O11+
• Molecular Weight: 929.97 g/mol
• Exact Mass: 929.40
• IUPAC Name: methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
• SMILES: CNc1cc(C(=O)O)n(C)c1.COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.[H]/N=C1\C=[N+](C)C(C(=O)Nc2cc(C(=O)OC)n(C)c2)=N1
• InChI: InChI=1S/C23H29N7O6.C12H13N5O3.C7H10N2O2/c1-23(2,3)36-22(34)25-14-8-15(28(4)11-14)19(31)27-17-12-30(6)18(26-17)20(32)24-13-9-16(21(33)35-7)29(5)10-13;1-16-5-7(4-8(16)12(19)20-3)14-11(18)10-15-9(13)6-17(10)2;1-8-5-3-6(7(10)11)9(2)4-5/h8-12H,1-7H3,(H,24,32)(H,25,34)(H,27,31);4-6,13H,1-3H3;3-4,8H,1-2H3,(H,10,11)/p+1/b;13-9+
• InChIKey: PQWMIJYBGNNXGC-NKXRBYANSA-O
• XLogP: 3.35
• TPSA: 304.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.97
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 159718827) is methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is CNc1cc(C(=O)O)n(C)c1.COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.[H]/N=C1\C=[N+](C)C(C(=O)Nc2cc(C(=O)OC)n(C)c2)=N1.

What is the InChIKey of methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

The InChIKey is PQWMIJYBGNNXGC-NKXRBYANSA-O. The full InChI is InChI=1S/C23H29N7O6.C12H13N5O3.C7H10N2O2/c1-23(2,3)36-22(34)25-14-8-15(28(4)11-14)19(31)27-17-12-30(6)18(26-17)20(32)24-13-9-16(21(33)35-7)29(5)10-13;1-16-5-7(4-8(16)12(19)20-3)14-11(18)10-15-9(13)6-17(10)2;1-8-5-3-6(7(10)11)9(2)4-5/h8-12H,1-7H3,(H,24,32)(H,25,34)(H,27,31);4-6,13H,1-3H3;3-4,8H,1-2H3,(H,10,11)/p+1/b;13-9+;.

What are the key properties of methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate?

methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 929.97 g/mol, XLogP of 3.35, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4-imino-1-methylimidazol-1-ium-2-carbonyl)amino]-1-methylpyrrole-2-carboxylate;1-methyl-4-(methylamino)pyrrole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 159718827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).