N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate

C169H194N30O25S4 — CID 91051666

IUPACN-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3c(N(C)C(C)=O)cccc3c2O)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3cc(N(C)C(=O)Oc4ccc5c(c4)CCCC5Sc4nc5ccccc5s4)nn3[nH]2)cc1.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CC(=O)OCCC)o4)cc3C)[nH]n12.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C45H53N7O5S2.C39H52N8O8S2.C37H50N6O4.C22H21N3O4.2C13H9N3O2/c1-3-4-5-6-7-8-9-10-11-14-28-56-42(54)27-26-41(53)46-33-22-20-31(21-23-33)43-48-39-30-40(49-52(39)50-43)51(2)45(55)57-34-24-25-35-32(29-34)16-15-19-37(35)58-44-47-36-17-12-13-18-38(36)59-44;1-7-9-10-11-12-13-19-51-31-16-14-26(3)20-32(31)55-57(50)40-24-28(5)37-43-41-33-22-34(45-47(33)37)46(6)39(49)53-30-17-15-29(21-27(30)4)25-56-38-44-42-35(54-38)23-36(48)52-18-8-2;1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32;1-13(26)23-15-7-9-16(10-8-15)24-22(29)19-12-11-17-18(21(19)28)5-4-6-20(17)25(3)14(2)27;2*17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h12-13,17-18,20-25,29-30,37H,3-11,14-16,19,26-28H2,1-2H3,(H,46,53)(H,48,50);14-17,20-22,28,40,45H,7-13,18-19,23-25H2,1-6H3;13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45);4-12,28H,1-3H3,(H,23,26)(H,24,29);2*1-8H,(H,14,15,16)
InChIKeyKHBSALKJIKVYNZ-UHFFFAOYSA-N
MW3173.86 g/mol
LogP34.80
Rot. Bonds71

About N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate

N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 91051666) has the molecular formula C169H194N30O25S4 and a molecular weight of 3173.86 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID91051666
Molecular FormulaC169H194N30O25S4
Molecular Weight3173.86 g/mol
Exact Mass3171.37
IUPAC NameN-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3c(N(C)C(C)=O)cccc3c2O)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3cc(N(C)C(=O)Oc4ccc5c(c4)CCCC5Sc4nc5ccccc5s4)nn3[nH]2)cc1.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CC(=O)OCCC)o4)cc3C)[nH]n12.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C45H53N7O5S2.C39H52N8O8S2.C37H50N6O4.C22H21N3O4.2C13H9N3O2/c1-3-4-5-6-7-8-9-10-11-14-28-56-42(54)27-26-41(53)46-33-22-20-31(21-23-33)43-48-39-30-40(49-52(39)50-43)51(2)45(55)57-34-24-25-35-32(29-34)16-15-19-37(35)58-44-47-36-17-12-13-18-38(36)59-44;1-7-9-10-11-12-13-19-51-31-16-14-26(3)20-32(31)55-57(50)40-24-28(5)37-43-41-33-22-34(45-47(33)37)46(6)39(49)53-30-17-15-29(21-27(30)4)25-56-38-44-42-35(54-38)23-36(48)52-18-8-2;1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32;1-13(26)23-15-7-9-16(10-8-15)24-22(29)19-12-11-17-18(21(19)28)5-4-6-20(17)25(3)14(2)27;2*17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h12-13,17-18,20-25,29-30,37H,3-11,14-16,19,26-28H2,1-2H3,(H,46,53)(H,48,50);14-17,20-22,28,40,45H,7-13,18-19,23-25H2,1-6H3;13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45);4-12,28H,1-3H3,(H,23,26)(H,24,29);2*1-8H,(H,14,15,16)
InChIKeyKHBSALKJIKVYNZ-UHFFFAOYSA-N
XLogP34.80
TPSA688.28 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds71
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003173.86
LogP ≤ 534.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate with MolForge

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Related Compounds

hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate
CID 90957285
5-[acetyl(methyl)amino]-1-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide;2,4-dimethyl-1-propoxybenzene;3-formamido-N-[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;methyl 2-[[5-[2,3-dihydroxy-4-[4-hydroxy-5-methyl-2-[[2-(4-methyl-2-pentylphenoxy)acetyl]amino]phenoxy]-6-methylphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate;phenyl 2H-benzotriazole-5-carboxylate
CID 91445778
N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate
CID 91436846
(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate
CID 59941769
CID 136611399
CID 136611399
[4-[2-[3-[4-[2-(3,5-difluorophenyl)ethynyl]-N-(6-prop-2-enoyloxyhexyl)anilino]-4-(6-sulfanylhexoxy)phenyl]ethyl]-2-methylphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate;6-[4-[3-[[6-(9-ethylcarbazol-3-yl)pyridazin-4-yl]amino]-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate;[3-fluoro-4-(4-methylphenoxy)carbonylphenyl] 6-[3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]-2-(N-[5-(quinoxalin-6-ylamino)pyrazin-2-yl]anilino)phenyl]propanoyloxy]naphthalene-2-carboxylate
CID 158839840
[3-[(E)-[(E)-1-(1-benzothiophen-2-yl)ethylidenehydrazinylidene]methyl]-4-(2-fluoro-4-methylphenyl)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3,5-difluorobenzoate;(2,4-dimethylphenyl) 3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoate;(2,4-dimethylphenyl) 6-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carboxylate;(2,4-dimethylphenyl) 6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(E)-(quinolin-2-ylhydrazinylidene)methyl]naphthalene-2-carboxylate
CID 172960321
2-(benzotriazol-1-yl)-N-[2-chloro-5-[(2-chloro-5-methylphenyl)sulfamoyl]phenyl]-3-(2,3-dihydroindol-1-yl)-3-oxopropanamide;2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide;2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2,4-dichloro-5-methylphenyl)-3-(1-ethylcyclopropyl)-3-oxopropanamide;N,3-dimethyl-1,3-benzothiazol-2-imine;2-(2,4-dimethylphenoxy)-N-[4-(4-methoxyphenoxy)-3-[2-[6-(2-phenoxyethoxy)-7-pyrazol-1-yl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propylsulfinamoyloxy]phenyl]butanamide;(1-dodecoxy-1-oxopropan-2-yl) 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;ethane;phenyl acetate
CID 160641386
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
CID 124529818
N-[4-chloro-3-[[4-[(4-ethoxy-3-ethynoxyphenyl)diazenyl]-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-4-(2,4-dimethylphenoxy)butanamide;4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-nitrophenoxy]-1-hydroxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
CID 136614287
3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate
CID 91311444

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate (CID 91051666) is N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate is CC(=O)Nc1ccc(NC(=O)c2ccc3c(N(C)C(C)=O)cccc3c2O)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(CCN(C(C)=O)c4ccccc4)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3cc(N(C)C(=O)Oc4ccc5c(c4)CCCC5Sc4nc5ccccc5s4)nn3[nH]2)cc1.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CC(=O)OCCC)o4)cc3C)[nH]n12.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1.O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is KHBSALKJIKVYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O5S2.C39H52N8O8S2.C37H50N6O4.C22H21N3O4.2C13H9N3O2/c1-3-4-5-6-7-8-9-10-11-14-28-56-42(54)27-26-41(53)46-33-22-20-31(21-23-33)43-48-39-30-40(49-52(39)50-43)51(2)45(55)57-34-24-25-35-32(29-34)16-15-19-37(35)58-44-47-36-17-12-13-18-38(36)59-44;1-7-9-10-11-12-13-19-51-31-16-14-26(3)20-32(31)55-57(50)40-24-28(5)37-43-41-33-22-34(45-47(33)37)46(6)39(49)53-30-17-15-29(21-27(30)4)25-56-38-44-42-35(54-38)23-36(48)52-18-8-2;1-4-5-6-7-8-9-10-11-12-16-27-47-35(46)24-23-34(45)38-31-21-19-30(20-22-31)36-39-37-33(28(2)40-43(37)41-36)25-26-42(29(3)44)32-17-14-13-15-18-32;1-13(26)23-15-7-9-16(10-8-15)24-22(29)19-12-11-17-18(21(19)28)5-4-6-20(17)25(3)14(2)27;2*17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h12-13,17-18,20-25,29-30,37H,3-11,14-16,19,26-28H2,1-2H3,(H,46,53)(H,48,50);14-17,20-22,28,40,45H,7-13,18-19,23-25H2,1-6H3;13-15,17-22,40H,4-12,16,23-27H2,1-3H3,(H,38,45);4-12,28H,1-3H3,(H,23,26)(H,24,29);2*1-8H,(H,14,15,16).
What are the key properties of N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?
N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 3173.86 g/mol, XLogP of 34.80, 71 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-5-[acetyl(methyl)amino]-1-hydroxynaphthalene-2-carboxamide;dodecyl 4-[4-[7-[2-(N-acetylanilino)ethyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;dodecyl 4-[4-[6-[[5-(1,3-benzothiazol-2-ylsulfanyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxycarbonyl-methylamino]-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-4-oxobutanoate;bis(phenyl 2H-benzotriazole-5-carboxylate);propyl 2-[5-[[3-methyl-4-[methyl-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamoyl]oxyphenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 91051666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).