2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde

C207H249BBr2F9N23O27S11 — CID 158461698

IUPAC2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde
SMILESCOC(=O)c1ccc(N)cc1-c1ccc(F)cc1.COC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1Br.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](S)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.CS[C@H]1C[C@@H](C=O)N(C)C1.CS[C@H]1C[C@@H](CNc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1.O=C(O)c1ccc([N+](=O)[O-])cc1Br.OB(O)c1ccc(F)cc1
InChIInChI=1S/C31H43FN4O2S2.C30H41FN4O2S2.C25H34FN3OS2.C24H32FN3OS2.C21H25FN2O2S.C20H23FN2O2S.C14H10FNO4.C14H12FNO2.C8H6BrNO4.C7H4BrNO4.C7H13NOS.C6H6BFO2/c1-21(13-16-39-4)34-30(37)28-10-9-25(17-29(28)22-5-7-24(32)8-6-22)33-19-26-18-27(20-36(26)3)40-31(38)23-11-14-35(2)15-12-23;1-20(12-15-38-3)34-29(36)27-9-8-24(17-28(27)21-4-6-23(31)7-5-21)32-18-25-16-26(19-33-25)39-30(37)22-10-13-35(2)14-11-22;1-17(11-12-31-3)28-25(30)23-10-9-20(13-24(23)18-5-7-19(26)8-6-18)27-15-21-14-22(32-4)16-29(21)2;1-16(10-11-31-3)27-24(29)22-9-8-19(26-14-20-13-21(30)15-28(20)2)12-23(22)17-4-6-18(25)7-5-17;1-24-13-18(27-3)11-17(24)12-23-16-8-9-19(21(25)26-2)20(10-16)14-4-6-15(22)7-5-14;1-23-12-17(26-2)10-16(23)11-22-15-7-8-18(20(24)25)19(9-15)13-3-5-14(21)6-4-13;1-20-14(17)12-7-6-11(16(18)19)8-13(12)9-2-4-10(15)5-3-9;1-18-14(17)12-7-6-11(16)8-13(12)9-2-4-10(15)5-3-9;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-8-4-7(10-2)3-6(8)5-9;8-6-3-1-5(2-4-6)7(9)10/h5-10,17,21,23,26-27,33H,11-16,18-20H2,1-4H3,(H,34,37);4-9,17,20,22,25-26,32-33H,10-16,18-19H2,1-3H3,(H,34,36);5-10,13,17,21-22,27H,11-12,14-16H2,1-4H3,(H,28,30);4-9,12,16,20-21,26,30H,10-11,13-15H2,1-3H3,(H,27,29);4-10,17-18,23H,11-13H2,1-3H3;3-9,16-17,22H,10-12H2,1-2H3,(H,24,25);2-8H,1H3;2-8H,16H2,1H3;2-4H,1H3;1-3H,(H,10,11);5-7H,3-4H2,1-2H3;1-4,9-10H/t21-,26+,27+;20-,25+,26+;17-,21+,22+;16-,20+,21+;17-,18-;16-,17-;;;;;6-,7-;/m111100....0./s1
InChIKeyHFGHWPVKRWMFSP-OORZAXEJSA-N
MW4185.74 g/mol
LogP39.09
Rot. Bonds65

About 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde

2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde (PubChem CID 158461698) has the molecular formula C207H249BBr2F9N23O27S11 and a molecular weight of 4185.74 g/mol. Its IUPAC name is 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde
PubChem CID158461698
Molecular FormulaC207H249BBr2F9N23O27S11
Molecular Weight4185.74 g/mol
Exact Mass4180.41
IUPAC Name2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde
SMILESCOC(=O)c1ccc(N)cc1-c1ccc(F)cc1.COC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1Br.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](S)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.CS[C@H]1C[C@@H](C=O)N(C)C1.CS[C@H]1C[C@@H](CNc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1.O=C(O)c1ccc([N+](=O)[O-])cc1Br.OB(O)c1ccc(F)cc1
InChIInChI=1S/C31H43FN4O2S2.C30H41FN4O2S2.C25H34FN3OS2.C24H32FN3OS2.C21H25FN2O2S.C20H23FN2O2S.C14H10FNO4.C14H12FNO2.C8H6BrNO4.C7H4BrNO4.C7H13NOS.C6H6BFO2/c1-21(13-16-39-4)34-30(37)28-10-9-25(17-29(28)22-5-7-24(32)8-6-22)33-19-26-18-27(20-36(26)3)40-31(38)23-11-14-35(2)15-12-23;1-20(12-15-38-3)34-29(36)27-9-8-24(17-28(27)21-4-6-23(31)7-5-21)32-18-25-16-26(19-33-25)39-30(37)22-10-13-35(2)14-11-22;1-17(11-12-31-3)28-25(30)23-10-9-20(13-24(23)18-5-7-19(26)8-6-18)27-15-21-14-22(32-4)16-29(21)2;1-16(10-11-31-3)27-24(29)22-9-8-19(26-14-20-13-21(30)15-28(20)2)12-23(22)17-4-6-18(25)7-5-17;1-24-13-18(27-3)11-17(24)12-23-16-8-9-19(21(25)26-2)20(10-16)14-4-6-15(22)7-5-14;1-23-12-17(26-2)10-16(23)11-22-15-7-8-18(20(24)25)19(9-15)13-3-5-14(21)6-4-13;1-20-14(17)12-7-6-11(16(18)19)8-13(12)9-2-4-10(15)5-3-9;1-18-14(17)12-7-6-11(16)8-13(12)9-2-4-10(15)5-3-9;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-8-4-7(10-2)3-6(8)5-9;8-6-3-1-5(2-4-6)7(9)10/h5-10,17,21,23,26-27,33H,11-16,18-20H2,1-4H3,(H,34,37);4-9,17,20,22,25-26,32-33H,10-16,18-19H2,1-3H3,(H,34,36);5-10,13,17,21-22,27H,11-12,14-16H2,1-4H3,(H,28,30);4-9,12,16,20-21,26,30H,10-11,13-15H2,1-3H3,(H,27,29);4-10,17-18,23H,11-13H2,1-3H3;3-9,16-17,22H,10-12H2,1-2H3,(H,24,25);2-8H,1H3;2-8H,16H2,1H3;2-4H,1H3;1-3H,(H,10,11);5-7H,3-4H2,1-2H3;1-4,9-10H/t21-,26+,27+;20-,25+,26+;17-,21+,22+;16-,20+,21+;17-,18-;16-,17-;;;;;6-,7-;/m111100....0./s1
InChIKeyHFGHWPVKRWMFSP-OORZAXEJSA-N
XLogP39.09
TPSA653.44 Ų
H-Bond Donors17
H-Bond Acceptors52
Rotatable Bonds65
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004185.74
LogP ≤ 539.09
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1052

Analyze 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde with MolForge

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Related Compounds

methyl (2S)-2-[(4-amino-2-phenylbenzoyl)amino]-4-methylsulfanylbutanoate;methyl 2-bromo-4-nitrobenzoate;methyl (2S)-2-[[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidin-2-yl]methylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-4-methylsulfanyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate;methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]butanoate;(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]butanoic acid;4-nitro-2-phenylbenzoic acid;prop-2-enyl (2S,4S)-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 159075584
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
4-[(E)-2-(1-amino-4-sulfanylpyrrolidin-2-yl)ethenyl]-2-(4-fluorophenyl)-N-[(E)-4-methyl-1-methylsulfanylpent-2-en-3-yl]benzamide
CID 142071674
tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
CID 54554572
methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
CID 63899023
2-bromo-5-fluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636187
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde?
The IUPAC name of 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde (CID 158461698) is 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde is COC(=O)c1ccc(N)cc1-c1ccc(F)cc1.COC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(F)cc1.COC(=O)c1ccc([N+](=O)[O-])cc1Br.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](S)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC(=O)C3CCN(C)CC3)CN2C)cc1-c1ccc(F)cc1.CSCC[C@@H](C)NC(=O)c1ccc(NC[C@@H]2C[C@H](SC)CN2C)cc1-c1ccc(F)cc1.CS[C@H]1C[C@@H](C=O)N(C)C1.CS[C@H]1C[C@@H](CNc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)N(C)C1.O=C(O)c1ccc([N+](=O)[O-])cc1Br.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde?
The InChIKey is HFGHWPVKRWMFSP-OORZAXEJSA-N. The full InChI is InChI=1S/C31H43FN4O2S2.C30H41FN4O2S2.C25H34FN3OS2.C24H32FN3OS2.C21H25FN2O2S.C20H23FN2O2S.C14H10FNO4.C14H12FNO2.C8H6BrNO4.C7H4BrNO4.C7H13NOS.C6H6BFO2/c1-21(13-16-39-4)34-30(37)28-10-9-25(17-29(28)22-5-7-24(32)8-6-22)33-19-26-18-27(20-36(26)3)40-31(38)23-11-14-35(2)15-12-23;1-20(12-15-38-3)34-29(36)27-9-8-24(17-28(27)21-4-6-23(31)7-5-21)32-18-25-16-26(19-33-25)39-30(37)22-10-13-35(2)14-11-22;1-17(11-12-31-3)28-25(30)23-10-9-20(13-24(23)18-5-7-19(26)8-6-18)27-15-21-14-22(32-4)16-29(21)2;1-16(10-11-31-3)27-24(29)22-9-8-19(26-14-20-13-21(30)15-28(20)2)12-23(22)17-4-6-18(25)7-5-17;1-24-13-18(27-3)11-17(24)12-23-16-8-9-19(21(25)26-2)20(10-16)14-4-6-15(22)7-5-14;1-23-12-17(26-2)10-16(23)11-22-15-7-8-18(20(24)25)19(9-15)13-3-5-14(21)6-4-13;1-20-14(17)12-7-6-11(16(18)19)8-13(12)9-2-4-10(15)5-3-9;1-18-14(17)12-7-6-11(16)8-13(12)9-2-4-10(15)5-3-9;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-8-4-7(10-2)3-6(8)5-9;8-6-3-1-5(2-4-6)7(9)10/h5-10,17,21,23,26-27,33H,11-16,18-20H2,1-4H3,(H,34,37);4-9,17,20,22,25-26,32-33H,10-16,18-19H2,1-3H3,(H,34,36);5-10,13,17,21-22,27H,11-12,14-16H2,1-4H3,(H,28,30);4-9,12,16,20-21,26,30H,10-11,13-15H2,1-3H3,(H,27,29);4-10,17-18,23H,11-13H2,1-3H3;3-9,16-17,22H,10-12H2,1-2H3,(H,24,25);2-8H,1H3;2-8H,16H2,1H3;2-4H,1H3;1-3H,(H,10,11);5-7H,3-4H2,1-2H3;1-4,9-10H/t21-,26+,27+;20-,25+,26+;17-,21+,22+;16-,20+,21+;17-,18-;16-,17-;;;;;6-,7-;/m111100....0./s1.
What are the key properties of 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde?
2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde has a molecular weight of 4185.74 g/mol, XLogP of 39.09, 65 rotatable bonds, 17 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitrobenzoic acid;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoic acid;2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]-1-methylpyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;S-[(3S,5S)-5-[[3-(4-fluorophenyl)-4-[[(2R)-4-methylsulfanylbutan-2-yl]carbamoyl]anilino]methyl]pyrrolidin-3-yl] 1-methylpiperidine-4-carbothioate;2-(4-fluorophenyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]methylamino]benzamide;methyl 4-amino-2-(4-fluorophenyl)benzoate;methyl 2-bromo-4-nitrobenzoate;methyl 2-(4-fluorophenyl)-4-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methylamino]benzoate;methyl 2-(4-fluorophenyl)-4-nitrobenzoate;(2S,4S)-1-methyl-4-methylsulfanylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 158461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).