4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine

C205H274F4N40O36 — CID 158810006

IUPAC4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine
SMILESCC(C)(C)OC(=O)NCCCCN.CCOC(=O)c1c(CCCCC/N=C(\C=C(C)N)C(=O)O)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC.CNCc1ccc(OC)cc1.COc1ccc(CN(C)c2cccc(CCCCCNC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc(F)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc3c2nc(N)n3CCCCNC(=O)OC(C)(C)C)cc1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1c(F)cccc1F
InChIInChI=1S/C46H57N11O7.C44H61N9O6.C25H35N5O3.C25H35N3O5.C19H30N4O4.C15H15FN2O3.C9H20N2O2.C9H13NO.C7H5FN2O3.C6H3F2NO2/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62;1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7;1-25(2,3)33-24(31)27-15-6-7-16-30-21-10-8-9-20(22(21)28-23(30)26)29(4)17-18-11-13-19(32-5)14-12-18;1-25(2,3)33-24(29)26-17-8-6-7-10-20-11-9-12-22(23(20)28(30)31)27(4)18-19-13-15-21(32-5)16-14-19;1-5-23-17(19(26)27-6-2)15(14(4)22-23)10-8-7-9-11-21-16(18(24)25)12-13(3)20;1-17(10-11-6-8-12(21-2)9-7-11)14-5-3-4-13(16)15(14)18(19)20;1-9(2,3)13-8(12)11-7-5-4-6-10;1-10-7-8-3-5-9(11-2)6-4-8;8-5-2-1-4(7(9)11)3-6(5)10(12)13;7-4-2-1-3-5(8)6(4)9(10)11/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59);17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54);8-14H,6-7,15-17H2,1-5H3,(H2,26,28)(H,27,31);9,11-16H,6-8,10,17-18H2,1-5H3,(H,26,29);12H,5-11,20H2,1-4H3,(H,24,25);3-9H,10H2,1-2H3;4-7,10H2,1-3H3,(H,11,12);3-6,10H,7H2,1-2H3;1-3H,(H2,9,11);1-3H/b;;;;13-12?,21-16+;;;;;
InChIKeyQZPKFYDVLYUCAA-OTWWDNGISA-N
MW3950.68 g/mol
LogP36.59
Rot. Bonds89

About 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine

4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine (PubChem CID 158810006) has the molecular formula C205H274F4N40O36 and a molecular weight of 3950.68 g/mol. Its IUPAC name is 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine
PubChem CID158810006
Molecular FormulaC205H274F4N40O36
Molecular Weight3950.68 g/mol
Exact Mass3948.08
IUPAC Name4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine
SMILESCC(C)(C)OC(=O)NCCCCN.CCOC(=O)c1c(CCCCC/N=C(\C=C(C)N)C(=O)O)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC.CNCc1ccc(OC)cc1.COc1ccc(CN(C)c2cccc(CCCCCNC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc(F)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc3c2nc(N)n3CCCCNC(=O)OC(C)(C)C)cc1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1c(F)cccc1F
InChIInChI=1S/C46H57N11O7.C44H61N9O6.C25H35N5O3.C25H35N3O5.C19H30N4O4.C15H15FN2O3.C9H20N2O2.C9H13NO.C7H5FN2O3.C6H3F2NO2/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62;1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7;1-25(2,3)33-24(31)27-15-6-7-16-30-21-10-8-9-20(22(21)28-23(30)26)29(4)17-18-11-13-19(32-5)14-12-18;1-25(2,3)33-24(29)26-17-8-6-7-10-20-11-9-12-22(23(20)28(30)31)27(4)18-19-13-15-21(32-5)16-14-19;1-5-23-17(19(26)27-6-2)15(14(4)22-23)10-8-7-9-11-21-16(18(24)25)12-13(3)20;1-17(10-11-6-8-12(21-2)9-7-11)14-5-3-4-13(16)15(14)18(19)20;1-9(2,3)13-8(12)11-7-5-4-6-10;1-10-7-8-3-5-9(11-2)6-4-8;8-5-2-1-4(7(9)11)3-6(5)10(12)13;7-4-2-1-3-5(8)6(4)9(10)11/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59);17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54);8-14H,6-7,15-17H2,1-5H3,(H2,26,28)(H,27,31);9,11-16H,6-8,10,17-18H2,1-5H3,(H,26,29);12H,5-11,20H2,1-4H3,(H,24,25);3-9H,10H2,1-2H3;4-7,10H2,1-3H3,(H,11,12);3-6,10H,7H2,1-2H3;1-3H,(H2,9,11);1-3H/b;;;;13-12?,21-16+;;;;;
InChIKeyQZPKFYDVLYUCAA-OTWWDNGISA-N
XLogP36.59
TPSA958.22 Ų
H-Bond Donors14
H-Bond Acceptors62
Rotatable Bonds89
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003950.68
LogP ≤ 536.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine with MolForge

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Related Compounds

3-Amino-4-[[4-(2-amino-4-carbamoylanilino)-2,2,3,3-tetrafluorobutyl]amino]benzamide;2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide;bis(1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide);4-[[4-(4-carbamoyl-2-nitroanilino)-2,2,3,3-tetrafluorobutyl]amino]-3-nitrobenzamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide;2,2,3,3-tetrafluorobutane-1,4-diamine
CID 158202333
N-(2-aminooxyethyl)-2-(dimethylamino)acetamide;2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;6-[2-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2-oxoethoxy]hexan-3-one;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate;2-(dimethylamino)-N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]acetamide;N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-2,2,2-trifluoroacetamide;2-hydroxyisoindole-1,3-dione
CID 158255471
2-amino-5-(trifluoromethyl)phenol;2-chloro-6-(trifluoromethyl)-1,3-benzoxazole;ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;2-nitro-5-(trifluoromethyl)phenol;6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione;3-(trifluoromethyl)phenol
CID 158925544
3-Amino-4-[[4-(2-amino-4-carbamoylanilino)-2,2,3,3-tetrafluorobutyl]amino]benzamide;2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;4-[[4-(4-carbamoyl-2-nitroanilino)-2,2,3,3-tetrafluorobutyl]amino]-3-nitrobenzamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide;methane;2,2,3,3-tetrafluorobutane-1,4-diamine
CID 160503951
CID 160875530
CID 160875530
4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 131986566
4-[5-[5-[[1-[4-(2-Amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
CID 131986568
Ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 131986576
Ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 131986581
Ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate
CID 131986586
Ethyl 4-[5-[5-[[1-[4-(2-amino-4-carbamoylanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 131986592
(E)-3-(2,4-difluorophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide;(E)-3-(3,4-difluorophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide;2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid;4-(dimethylamino)-N-[4-[6-(dimethylamino)-1-hydroxybenzimidazol-2-yl]phenyl]benzamide;(Z)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide;(E)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide;(E)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide;N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1-methylimidazole-2-carboxamide;N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)propanamide;(E)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 157078727

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine (CID 158810006) is 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine is CC(C)(C)OC(=O)NCCCCN.CCOC(=O)c1c(CCCCC/N=C(\C=C(C)N)C(=O)O)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNC(=O)OC(C)(C)C)c(C)nn1CC.CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC.CNCc1ccc(OC)cc1.COc1ccc(CN(C)c2cccc(CCCCCNC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc(F)c2[N+](=O)[O-])cc1.COc1ccc(CN(C)c2cccc3c2nc(N)n3CCCCNC(=O)OC(C)(C)C)cc1.NC(=O)c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1c(F)cccc1F.
What is the InChIKey of 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine?
The InChIKey is QZPKFYDVLYUCAA-OTWWDNGISA-N. The full InChI is InChI=1S/C46H57N11O7.C44H61N9O6.C25H35N5O3.C25H35N3O5.C19H30N4O4.C15H15FN2O3.C9H20N2O2.C9H13NO.C7H5FN2O3.C6H3F2NO2/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62;1-10-52-39(41(55)58-11-2)34(31(4)49-52)18-13-12-15-27-53-37(28-30(3)48-53)40(54)47-42-46-38-35(50(8)29-32-21-23-33(57-9)24-22-32)19-17-20-36(38)51(42)26-16-14-25-45-43(56)59-44(5,6)7;1-25(2,3)33-24(31)27-15-6-7-16-30-21-10-8-9-20(22(21)28-23(30)26)29(4)17-18-11-13-19(32-5)14-12-18;1-25(2,3)33-24(29)26-17-8-6-7-10-20-11-9-12-22(23(20)28(30)31)27(4)18-19-13-15-21(32-5)16-14-19;1-5-23-17(19(26)27-6-2)15(14(4)22-23)10-8-7-9-11-21-16(18(24)25)12-13(3)20;1-17(10-11-6-8-12(21-2)9-7-11)14-5-3-4-13(16)15(14)18(19)20;1-9(2,3)13-8(12)11-7-5-4-6-10;1-10-7-8-3-5-9(11-2)6-4-8;8-5-2-1-4(7(9)11)3-6(5)10(12)13;7-4-2-1-3-5(8)6(4)9(10)11/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59);17,19-24,28H,10-16,18,25-27,29H2,1-9H3,(H,45,56)(H,46,47,54);8-14H,6-7,15-17H2,1-5H3,(H2,26,28)(H,27,31);9,11-16H,6-8,10,17-18H2,1-5H3,(H,26,29);12H,5-11,20H2,1-4H3,(H,24,25);3-9H,10H2,1-2H3;4-7,10H2,1-3H3,(H,11,12);3-6,10H,7H2,1-2H3;1-3H,(H2,9,11);1-3H/b;;;;13-12?,21-16+;;;;;.
What are the key properties of 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine?
4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine has a molecular weight of 3950.68 g/mol, XLogP of 36.59, 89 rotatable bonds, 14 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-(5-ethoxycarbonyl-1-ethyl-3-methylpyrazol-4-yl)pentylimino]pent-3-enoic acid;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[2-amino-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-1-yl]butyl]carbamate;tert-butyl N-[5-[3-[(4-methoxyphenyl)methyl-methylamino]-2-nitrophenyl]pentyl]carbamate;1,3-difluoro-2-nitrobenzene;ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate;ethyl 1-ethyl-4-[5-[5-[[4-[(4-methoxyphenyl)methyl-methylamino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-3-methylpyrazole-5-carboxylate;3-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-2-nitroaniline;4-fluoro-3-nitrobenzamide;1-(4-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 158810006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).