1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide

C252H318BrCl3F9N19O41P2S5 — CID 161298303

IUPAC1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCCCCCCCCCCCCCCCc1nc2ccc(C)cc2c(=O)o1.CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC.CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O.COc1cccc(N2CCN(CC(=O)NC3c4c(O)c(C)cc(C)c4CC3(C)C)CC2)c1.Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(O)C[C@]1(O)C[C@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C39H37F6N3O2.C36H41ClN8O4S.C28H39O11PS.C26H35N3O3.C26H41NO2.C23H35NO2S.C21H18F3NO3S2.C19H20BrN2O4P.C18H22Cl2O5.C16H30O5/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3;1-27(2,3)25(29)35-19-37-40(31,38-20-36-26(30)28(4,5)6)24(41(32,33)34)17-11-13-21-12-10-16-23(18-21)39-22-14-8-7-9-15-22;1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-24-20-19-22(2)21-23(24)26(28)29-25;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24;1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21;19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14;1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);5-16,24-26,33H,4,17-23H2,1-3H3;7-10,12,14-16,18,24H,11,13,17,19-20H2,1-6H3,(H,32,33,34);6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30);19-21H,3-18H2,1-2H3;8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);3-9H,10-11H2,1-2H3,(H,26,27);5-11H,3-4,13H2,1-2H3,(H,22,23);7-9,14,24H,1-6,10-11H2,(H,21,22);5-12H2,1-4H3,(H,17,18)(H,19,20)/t;26-,33-,36-;;;;;;;14-,18+;/m.1......0./s1
InChIKeyVHGORUMEBBZVEG-WZBGFYQMSA-N
MW4848.94 g/mol
LogP57.55
Rot. Bonds101

About 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide

1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide (PubChem CID 161298303) has the molecular formula C252H318BrCl3F9N19O41P2S5 and a molecular weight of 4848.94 g/mol. Its IUPAC name is 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide.

Molecular Properties

Compound Name1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
PubChem CID161298303
Molecular FormulaC252H318BrCl3F9N19O41P2S5
Molecular Weight4848.94 g/mol
Exact Mass4842.96
IUPAC Name1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCCCCCCCCCCCCCCCc1nc2ccc(C)cc2c(=O)o1.CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC.CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O.COc1cccc(N2CCN(CC(=O)NC3c4c(O)c(C)cc(C)c4CC3(C)C)CC2)c1.Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(O)C[C@]1(O)C[C@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C39H37F6N3O2.C36H41ClN8O4S.C28H39O11PS.C26H35N3O3.C26H41NO2.C23H35NO2S.C21H18F3NO3S2.C19H20BrN2O4P.C18H22Cl2O5.C16H30O5/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3;1-27(2,3)25(29)35-19-37-40(31,38-20-36-26(30)28(4,5)6)24(41(32,33)34)17-11-13-21-12-10-16-23(18-21)39-22-14-8-7-9-15-22;1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-24-20-19-22(2)21-23(24)26(28)29-25;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24;1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21;19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14;1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);5-16,24-26,33H,4,17-23H2,1-3H3;7-10,12,14-16,18,24H,11,13,17,19-20H2,1-6H3,(H,32,33,34);6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30);19-21H,3-18H2,1-2H3;8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);3-9H,10-11H2,1-2H3,(H,26,27);5-11H,3-4,13H2,1-2H3,(H,22,23);7-9,14,24H,1-6,10-11H2,(H,21,22);5-12H2,1-4H3,(H,17,18)(H,19,20)/t;26-,33-,36-;;;;;;;14-,18+;/m.1......0./s1
InChIKeyVHGORUMEBBZVEG-WZBGFYQMSA-N
XLogP57.55
TPSA787.68 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds101
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004848.94
LogP ≤ 557.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Analyze 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide?
The IUPAC name of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide (CID 161298303) is 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide.
What is the SMILES notation for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide?
The canonical SMILES for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O.CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O.CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1.CCCCCCCCCCCCCCCCCc1nc2ccc(C)cc2c(=O)o1.CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC.CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O.COc1cccc(N2CCN(CC(=O)NC3c4c(O)c(C)cc(C)c4CC3(C)C)CC2)c1.Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.O=C(O)C[C@]1(O)C[C@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O.
What is the InChIKey of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide?
The InChIKey is VHGORUMEBBZVEG-WZBGFYQMSA-N. The full InChI is InChI=1S/C39H37F6N3O2.C36H41ClN8O4S.C28H39O11PS.C26H35N3O3.C26H41NO2.C23H35NO2S.C21H18F3NO3S2.C19H20BrN2O4P.C18H22Cl2O5.C16H30O5/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3;1-27(2,3)25(29)35-19-37-40(31,38-20-36-26(30)28(4,5)6)24(41(32,33)34)17-11-13-21-12-10-16-23(18-21)39-22-14-8-7-9-15-22;1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-24-20-19-22(2)21-23(24)26(28)29-25;1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4;1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24;1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21;19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14-10-18(24,11-16(21)22)17(23)25-14;1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);5-16,24-26,33H,4,17-23H2,1-3H3;7-10,12,14-16,18,24H,11,13,17,19-20H2,1-6H3,(H,32,33,34);6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30);19-21H,3-18H2,1-2H3;8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26);3-9H,10-11H2,1-2H3,(H,26,27);5-11H,3-4,13H2,1-2H3,(H,22,23);7-9,14,24H,1-6,10-11H2,(H,21,22);5-12H2,1-4H3,(H,17,18)(H,19,20)/t;26-,33-,36-;;;;;;;14-,18+;/m.1......0./s1.
What are the key properties of 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide?
1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide has a molecular weight of 4848.94 g/mol, XLogP of 57.55, 101 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid;N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide;2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoic acid;2-[(3R,5S)-5-[6-(2,4-dichlorophenyl)hexyl]-3-hydroxy-2-oxooxolan-3-yl]acetic acid;S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;2-heptadecyl-6-methyl-3,1-benzoxazin-4-one;N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide;2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 161298303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).