chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid

C62H84ClN23O19 — CID 158324385

IUPACchlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)c2nccn2C)cn1C.CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)cn1C.CCOC(=O)c1nc(OC(=O)c2nc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O.[H]/N=N/Cl
InChIInChI=1S/C22H28N8O7.C17H24N6O5.C13H16N4O3.C10H15N3O4.ClHN2/c1-8-35-19(32)16-27-14(11-30(16)7)36-20(33)17-24-12(9-29(17)6)25-18(31)15-23-13(10-28(15)5)26-21(34)37-22(2,3)4;1-7-27-15(25)13-19-10(8-23(13)6)20-14(24)12-18-11(9-22(12)5)21-16(26)28-17(2,3)4;1-4-20-13(19)10-7-9(8-17(10)3)15-12(18)11-14-5-6-16(11)2;1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15;1-3-2/h9-11H,8H2,1-7H3,(H,25,31)(H,26,34);8-9H,7H2,1-6H3,(H,20,24)(H,21,26);5-8H,4H2,1-3H3,(H,15,18);5H,1-4H3,(H,12,16)(H,14,15);2H/b;;;;3-2+
InChIKeyGPFSCXIDRGRUOS-HSKGZMRHSA-N
MW1490.95 g/mol
LogP7.64
Rot. Bonds18

About chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid

chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid (PubChem CID 158324385) has the molecular formula C62H84ClN23O19 and a molecular weight of 1490.95 g/mol. Its IUPAC name is chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Namechlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid
PubChem CID158324385
Molecular FormulaC62H84ClN23O19
Molecular Weight1490.95 g/mol
Exact Mass1489.60
IUPAC Namechlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)c2nccn2C)cn1C.CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)cn1C.CCOC(=O)c1nc(OC(=O)c2nc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O.[H]/N=N/Cl
InChIInChI=1S/C22H28N8O7.C17H24N6O5.C13H16N4O3.C10H15N3O4.ClHN2/c1-8-35-19(32)16-27-14(11-30(16)7)36-20(33)17-24-12(9-29(17)6)25-18(31)15-23-13(10-28(15)5)26-21(34)37-22(2,3)4;1-7-27-15(25)13-19-10(8-23(13)6)20-14(24)12-18-11(9-22(12)5)21-16(26)28-17(2,3)4;1-4-20-13(19)10-7-9(8-17(10)3)15-12(18)11-14-5-6-16(11)2;1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15;1-3-2/h9-11H,8H2,1-7H3,(H,25,31)(H,26,34);8-9H,7H2,1-6H3,(H,20,24)(H,21,26);5-8H,4H2,1-3H3,(H,15,18);5H,1-4H3,(H,12,16)(H,14,15);2H/b;;;;3-2+
InChIKeyGPFSCXIDRGRUOS-HSKGZMRHSA-N
XLogP7.64
TPSA510.67 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.95
LogP ≤ 57.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid with MolForge

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Related Compounds

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
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
4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-Aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 53643486
4-[[4-[4-[[4-[[4-[[4-[(4-Acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 58944531
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 58945298
4-(4-(4-(4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 59440097
Methyl 4-(4-(4-(4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate
CID 59440139

Frequently Asked Questions

What is the IUPAC name of chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid?
The IUPAC name of chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid (CID 158324385) is chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid.
What is the SMILES notation for chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid?
The canonical SMILES for chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid is CCOC(=O)c1cc(NC(=O)c2nccn2C)cn1C.CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)cn1C.CCOC(=O)c1nc(OC(=O)c2nc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O.[H]/N=N/Cl.
What is the InChIKey of chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid?
The InChIKey is GPFSCXIDRGRUOS-HSKGZMRHSA-N. The full InChI is InChI=1S/C22H28N8O7.C17H24N6O5.C13H16N4O3.C10H15N3O4.ClHN2/c1-8-35-19(32)16-27-14(11-30(16)7)36-20(33)17-24-12(9-29(17)6)25-18(31)15-23-13(10-28(15)5)26-21(34)37-22(2,3)4;1-7-27-15(25)13-19-10(8-23(13)6)20-14(24)12-18-11(9-22(12)5)21-16(26)28-17(2,3)4;1-4-20-13(19)10-7-9(8-17(10)3)15-12(18)11-14-5-6-16(11)2;1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15;1-3-2/h9-11H,8H2,1-7H3,(H,25,31)(H,26,34);8-9H,7H2,1-6H3,(H,20,24)(H,21,26);5-8H,4H2,1-3H3,(H,15,18);5H,1-4H3,(H,12,16)(H,14,15);2H/b;;;;3-2+.
What are the key properties of chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid?
chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid has a molecular weight of 1490.95 g/mol, XLogP of 7.64, 18 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for chlorodiazene;(2-ethoxycarbonyl-1-methylimidazol-4-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;ethyl 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylate;ethyl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylic acid is sourced from PubChem (CID 158324385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).