4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate

C57H70N18O17 — CID 160766634

IUPAC4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc(NOOC(C)(C)C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1
InChIInChI=1S/C29H35N9O7.C15H21N5O5.C13H14N4O5/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17;1-15(2,3)24-25-18-9-6-10(19(4)7-9)13(21)17-11-8-20(5)12(16-11)14(22)23;1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40);6-8,18H,1-5H3,(H,17,21)(H,22,23);4-7H,1-3H3,(H,14,18)
InChIKeyRYTOGBBEIZAQIG-UHFFFAOYSA-N
MW1279.30 g/mol
LogP6.42
Rot. Bonds18

About 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate

4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (PubChem CID 160766634) has the molecular formula C57H70N18O17 and a molecular weight of 1279.30 g/mol. Its IUPAC name is 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
PubChem CID160766634
Molecular FormulaC57H70N18O17
Molecular Weight1279.30 g/mol
Exact Mass1278.52
IUPAC Name4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc(NOOC(C)(C)C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1
InChIInChI=1S/C29H35N9O7.C15H21N5O5.C13H14N4O5/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17;1-15(2,3)24-25-18-9-6-10(19(4)7-9)13(21)17-11-8-20(5)12(16-11)14(22)23;1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40);6-8,18H,1-5H3,(H,17,21)(H,22,23);4-7H,1-3H3,(H,14,18)
InChIKeyRYTOGBBEIZAQIG-UHFFFAOYSA-N
XLogP6.42
TPSA412.58 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.30
LogP ≤ 56.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate with MolForge

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Related Compounds

Methyl 1-methyl-4-[[4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-1-(2,2,2-trifluoroethyl)imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 176386058
Methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959163
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959165
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959166
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959168
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959170
gamma-but-Im-Py-Py-Im-gamma-but-Py-Py-Im-Py-COOCH3
CID 16186198
gamma-but-Im-Py-Py-Py-gamma-but-Im-Py-Im-Py-COOCH3
CID 16186199
Methyl 1-methyl-4-[(1-methyl-4-nitroimidazole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 10686144
Methyl 4-({4-[(4-{[4-({4-[(4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carboxylate
CID 16082635
1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 20614344
1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)-amino]-1H-imidazole-2-carbonyl}-amino)-1H-imidazole-2-carbonyl]-amino}-1H-pyrrole-2-carboxylic acid methyl ester
CID 20820657

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The IUPAC name of 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate (CID 160766634) is 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C.COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.Cn1cc(NOOC(C)(C)C)cc1C(=O)Nc1cn(C)c(C(=O)O)n1.
What is the InChIKey of 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
The InChIKey is RYTOGBBEIZAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O7.C15H21N5O5.C13H14N4O5/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17;1-15(2,3)24-25-18-9-6-10(19(4)7-9)13(21)17-11-8-20(5)12(16-11)14(22)23;1-15-6-8(4-11(15)13(19)22-3)14-12(18)10-5-9(17(20)21)7-16(10)2/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40);6-8,18H,1-5H3,(H,17,21)(H,22,23);4-7H,1-3H3,(H,14,18).
What are the key properties of 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate?
4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate has a molecular weight of 1279.30 g/mol, XLogP of 6.42, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylic acid;methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 160766634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).