N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate

C235H368N32O28S9 — CID 54359187

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NS(C)(=O)=O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCC(C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)S(=O)Oc2ccc(C)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)S(=O)Oc1ccc(C)cc1.CCCCCCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCS(=O)(=O)N(CC(C)C)c1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(N(CC(C)C)S(=O)(=O)CCCCCCCCCCCC)c1
InChIInChI=1S/C56H84N8O8S2.C56H82N6O6S2.C46H78N6O6S2.C46H82N6O4S2.C31H42N6O4S/c1-8-10-12-14-16-18-20-22-24-26-28-49(71-47-34-30-43(31-35-47)62-73(6,67)68)54(65)57-45-38-42(53-59-52-41-51(56(3,4)5)60-64(52)61-53)39-46(40-45)58-55(66)50(29-27-25-23-21-19-17-15-13-11-9-2)72-48-36-32-44(33-37-48)63-74(7,69)70;1-8-10-12-14-16-18-20-22-24-26-28-49(69(65)67-47-34-30-42(3)31-35-47)54(63)57-45-38-44(53-59-52-41-51(56(5,6)7)60-62(52)61-53)39-46(40-45)58-55(64)50(70(66)68-48-36-32-43(4)33-37-48)29-27-25-23-21-19-17-15-13-11-9-2;1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2;1-10-12-14-16-18-20-22-24-26-28-30-57(53,54)50(36-38(3)4)41-32-40(45-47-44-35-43(46(7,8)9)48-52(44)49-45)33-42(34-41)51(37-39(5)6)58(55,56)31-29-27-25-23-21-19-17-15-13-11-2;1-8-9-10-11-12-26(41-25-14-13-20(2)15-21(25)3)30(38)32-23-16-22(17-24(18-23)36-42(7,39)40)29-33-28-19-27(31(4,5)6)34-37(28)35-29/h30-41,49-50,60,62-63H,8-29H2,1-7H3,(H,57,65)(H,58,66);30-41,49-50,60H,8-29H2,1-7H3,(H,57,63)(H,58,64);34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54);32-35,38-39,48H,10-31,36-37H2,1-9H3;13-19,26,34,36H,8-12H2,1-7H3,(H,32,38)
InChIKeyHJHHPNPPGRFOPU-UHFFFAOYSA-N
MW4378.33 g/mol
LogP58.00
Rot. Bonds146

About N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate

N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate (PubChem CID 54359187) has the molecular formula C235H368N32O28S9 and a molecular weight of 4378.33 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate
PubChem CID54359187
Molecular FormulaC235H368N32O28S9
Molecular Weight4378.33 g/mol
Exact Mass4374.58
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NS(C)(=O)=O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCC(C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)S(=O)Oc2ccc(C)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)S(=O)Oc1ccc(C)cc1.CCCCCCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCS(=O)(=O)N(CC(C)C)c1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(N(CC(C)C)S(=O)(=O)CCCCCCCCCCCC)c1
InChIInChI=1S/C56H84N8O8S2.C56H82N6O6S2.C46H78N6O6S2.C46H82N6O4S2.C31H42N6O4S/c1-8-10-12-14-16-18-20-22-24-26-28-49(71-47-34-30-43(31-35-47)62-73(6,67)68)54(65)57-45-38-42(53-59-52-41-51(56(3,4)5)60-64(52)61-53)39-46(40-45)58-55(66)50(29-27-25-23-21-19-17-15-13-11-9-2)72-48-36-32-44(33-37-48)63-74(7,69)70;1-8-10-12-14-16-18-20-22-24-26-28-49(69(65)67-47-34-30-42(3)31-35-47)54(63)57-45-38-44(53-59-52-41-51(56(5,6)7)60-62(52)61-53)39-46(40-45)58-55(64)50(70(66)68-48-36-32-43(4)33-37-48)29-27-25-23-21-19-17-15-13-11-9-2;1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2;1-10-12-14-16-18-20-22-24-26-28-30-57(53,54)50(36-38(3)4)41-32-40(45-47-44-35-43(46(7,8)9)48-52(44)49-45)33-42(34-41)51(37-39(5)6)58(55,56)31-29-27-25-23-21-19-17-15-13-11-2;1-8-9-10-11-12-26(41-25-14-13-20(2)15-21(25)3)30(38)32-23-16-22(17-24(18-23)36-42(7,39)40)29-33-28-19-27(31(4,5)6)34-37(28)35-29/h30-41,49-50,60,62-63H,8-29H2,1-7H3,(H,57,65)(H,58,66);30-41,49-50,60H,8-29H2,1-7H3,(H,57,63)(H,58,64);34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54);32-35,38-39,48H,10-31,36-37H2,1-9H3;13-19,26,34,36H,8-12H2,1-7H3,(H,32,38)
InChIKeyHJHHPNPPGRFOPU-UHFFFAOYSA-N
XLogP58.00
TPSA779.76 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds146
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004378.33
LogP ≤ 558.00
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

Analyze N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate (CID 54359187) is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NS(C)(=O)=O)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCC(C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)S(=O)Oc2ccc(C)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1)S(=O)Oc1ccc(C)cc1.CCCCCCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(NS(C)(=O)=O)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.CCCCCCCCCCCCS(=O)(=O)N(CC(C)C)c1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(N(CC(C)C)S(=O)(=O)CCCCCCCCCCCC)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate?
The InChIKey is HJHHPNPPGRFOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N8O8S2.C56H82N6O6S2.C46H78N6O6S2.C46H82N6O4S2.C31H42N6O4S/c1-8-10-12-14-16-18-20-22-24-26-28-49(71-47-34-30-43(31-35-47)62-73(6,67)68)54(65)57-45-38-42(53-59-52-41-51(56(3,4)5)60-64(52)61-53)39-46(40-45)58-55(66)50(29-27-25-23-21-19-17-15-13-11-9-2)72-48-36-32-44(33-37-48)63-74(7,69)70;1-8-10-12-14-16-18-20-22-24-26-28-49(69(65)67-47-34-30-42(3)31-35-47)54(63)57-45-38-44(53-59-52-41-51(56(5,6)7)60-62(52)61-53)39-46(40-45)58-55(64)50(70(66)68-48-36-32-43(4)33-37-48)29-27-25-23-21-19-17-15-13-11-9-2;1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2;1-10-12-14-16-18-20-22-24-26-28-30-57(53,54)50(36-38(3)4)41-32-40(45-47-44-35-43(46(7,8)9)48-52(44)49-45)33-42(34-41)51(37-39(5)6)58(55,56)31-29-27-25-23-21-19-17-15-13-11-2;1-8-9-10-11-12-26(41-25-14-13-20(2)15-21(25)3)30(38)32-23-16-22(17-24(18-23)36-42(7,39)40)29-33-28-19-27(31(4,5)6)34-37(28)35-29/h30-41,49-50,60,62-63H,8-29H2,1-7H3,(H,57,65)(H,58,66);30-41,49-50,60H,8-29H2,1-7H3,(H,57,63)(H,58,64);34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54);32-35,38-39,48H,10-31,36-37H2,1-9H3;13-19,26,34,36H,8-12H2,1-7H3,(H,32,38).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate?
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate has a molecular weight of 4378.33 g/mol, XLogP of 58.00, 146 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[dodecylsulfonyl(2-methylpropyl)amino]phenyl]-N-(2-methylpropyl)dodecane-1-sulfonamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(methanesulfonamido)phenoxy]tetradecanoylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(methanesulfonamido)phenyl]-2-(2,4-dimethylphenoxy)octanamide;dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate;(4-methylphenyl) 1-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methylphenoxy)sulfinyltetradecanoylamino]anilino]-1-oxotetradecane-2-sulfinate is sourced from PubChem (CID 54359187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).