C250H306F2N54O52ReS14Tc7-6 — CID 162276434
2-[2-[2-[3-amino-12-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[3-amino-12-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;carbanide;bis(4-[3-(3-cyclopentyl-3-oxopropyl)-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide);methanol;methanone;2-[2-[2-[2-[4-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[4-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;hexakis(oxo(99Tc)technetium-99(4+));rhenium;technetium (PubChem CID 162276434) has the molecular formula C250H306F2N54O52ReS14Tc7-6 and a molecular weight of 6264.10 g/mol. Its IUPAC name is 2-[2-[2-[3-amino-12-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[3-amino-12-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;carbanide;bis(4-[3-(3-cyclopentyl-3-oxopropyl)-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide);methanol;methanone;2-[2-[2-[2-[4-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[4-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;hexakis(oxo(99Tc)technetium-99(4+));rhenium;technetium.
| Compound Name | 2-[2-[2-[3-amino-12-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[3-amino-12-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;carbanide;bis(4-[3-(3-cyclopentyl-3-oxopropyl)-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide);methanol;methanone;2-[2-[2-[2-[4-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[4-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;hexakis(oxo(99Tc)technetium-99(4+));rhenium;technetium |
|---|---|
| PubChem CID | 162276434 |
| Molecular Formula | C250H306F2N54O52ReS14Tc7-6 |
| Molecular Weight | 6264.10 g/mol |
| Exact Mass | 6259.20 |
| IUPAC Name | 2-[2-[2-[3-amino-12-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[3-amino-12-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;carbanide;bis(4-[3-(3-cyclopentyl-3-oxopropyl)-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide);methanol;methanone;2-[2-[2-[2-[4-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[4-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;hexakis(oxo(99Tc)technetium-99(4+));rhenium;technetium |
| SMILES | C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)C(N)CCCCCCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)C(N)CCCCCCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)NCCCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)NCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.C=C(C[N-]C(=O)C[S-])[N-]CC(=O)[N-]CC(=O)NCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.CO.CO.NS(=O)(=O)c1ccc(-n2nc(CCC(=O)C3CCCC3)cc2-c2ccc(F)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(CCC(=O)C3CCCC3)cc2-c2ccc(F)cc2)cc1.O=[99Tc+4].O=[99Tc+4].O=[99Tc+4].O=[99Tc+4].O=[99Tc+4].O=[99Tc+4].[CH-]=O.[CH-]=O.[CH3-].[CH3-].[CH3-].[CH3-].[Re].[Tc] |
| InChI | InChI=1S/2C36H49N8O6S2.2C32H41N8O6S2.2C30H37N8O6S2.2C23H24FN3O3S.2CH4O.2CHO.4CH3.6O.Re.7Tc/c1-25-20-32(44(43-25)29-15-17-30(18-16-29)52(38,49)50)27-11-13-28(14-12-27)36(48)39-19-9-7-5-3-4-6-8-10-31(37)33(45)22-42-34(46)23-40-26(2)21-41-35(47)24-51;1-25-11-13-27(14-12-25)32-20-31(43-44(32)28-15-17-29(18-16-28)52(38,49)50)36(48)39-19-9-7-5-3-4-6-8-10-30(37)33(45)22-42-34(46)23-40-26(2)21-41-35(47)24-51;1-22-17-28(40(39-22)26-11-13-27(14-12-26)48(33,45)46)24-7-9-25(10-8-24)32(44)35-16-6-4-3-5-15-34-29(41)20-38-30(42)19-36-23(2)18-37-31(43)21-47;1-22-7-9-24(10-8-22)28-17-27(39-40(28)25-11-13-26(14-12-25)48(33,45)46)32(44)35-16-6-4-3-5-15-34-29(41)20-38-30(42)19-36-23(2)18-37-31(43)21-47;1-20-15-26(38(37-20)24-9-11-25(12-10-24)46(31,43)44)22-5-7-23(8-6-22)30(42)33-14-4-3-13-32-27(39)18-36-28(40)17-34-21(2)16-35-29(41)19-45;1-20-5-7-22(8-6-20)26-15-25(37-38(26)23-9-11-24(12-10-23)46(31,43)44)30(42)33-14-4-3-13-32-27(39)18-36-28(40)17-34-21(2)16-35-29(41)19-45;2*24-18-7-5-16(6-8-18)22-15-19(9-14-23(28)17-3-1-2-4-17)26-27(22)20-10-12-21(13-11-20)31(25,29)30;4*1-2;;;;;;;;;;;;;;;;;;/h11-18,20,31H,2-10,19,21-24,37H2,1H3,(H6,38,39,41,42,46,47,48,49,50,51);11-18,20,30H,2-10,19,21-24,37H2,1H3,(H6,38,39,41,42,46,47,48,49,50,51);2*7-14,17H,2-6,15-16,18-21H2,1H3,(H7,33,34,35,37,38,41,42,43,44,45,46,47);2*5-12,15H,2-4,13-14,16-19H2,1H3,(H7,31,32,33,35,36,39,40,41,42,43,44,45);2*5-8,10-13,15,17H,1-4,9,14H2,(H2,25,29,30);2*2H,1H3;2*1H;4*1H3;;;;;;;;;;;;;;/q6*-1;;;;;6*-1;;;;;;;;6*+4;/p-18/i;;;;;;;;;;;;;;;;;;;;;;;6*1+1; |
| InChIKey | WHWSVWHMMYNTQH-DQBQZWBOSA-A |
| XLogP | 27.71 |
| TPSA | 1670.82 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 76 |
| Rotatable Bonds | 132 |
| Heavy Atoms | 380 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 6264.10 |
| LogP ≤ 5 | 27.71 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 76 |