2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid

C210H264N72O30S — CID 159482057

IUPAC2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid
SMILESCCC(C)Nc1cc(C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)CC)n1.CCC(C)Nc1cc(C)c(/N=N/c2nc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCC(C)Nc1nc(NC(C)CC)c(/N=N/c2nccn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(C#N)c(C)nn1-c1ccccc1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccc1.CCCCC(CC)CNc1nc(NC)cc(C)c1/N=N/c1c(C#N)cnn1-c1cccc(C(=O)O)c1.[C-]#[N+]c1nc(/N=N/c2c(C)cc(NCCOC)nc2NCCOC)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1[N+]#[C-].[C-]#[N+]c1nc(/N=N/c2c(NCCOC)nc(NCC(CC)CCCC)nc2NCCOC)n(CC(=O)O)c1[N+]#[C-]
InChIInChI=1S/C29H37N9O4.C28H36N8O2.C27H29N9O4.C27H37N7O4S.C26H32N8O2.C25H37N11O4.C24H24N10O6.C24H32N10O4/c1-9-17(4)31-23-13-16(3)24(26(33-23)32-18(5)10-2)34-35-27-21(15-30)25(29(6,7)8)36-37(27)22-12-11-19(38(41)42)14-20(22)28(39)40;1-6-8-12-21(7-2)17-30-26-25(18(3)15-24(32-26)31-20(5)28(37)38)33-34-27-23(16-29)19(4)35-36(27)22-13-10-9-11-14-22;1-5-17(3)28-22-15-16(2)23(25(30-22)29-18(4)26(37)38)32-33-27-31-24(19-9-7-6-8-10-19)34-35(27)20-11-13-21(14-12-20)36(39)40;1-6-8-12-20(7-2)16-28-25-24(18(3)15-23(31-25)30-19(4)27(35)36)32-33-26-22(39(5,37)38)17-29-34(26)21-13-10-9-11-14-21;1-5-7-9-18(6-2)15-29-24-23(17(3)12-22(28-4)31-24)32-33-25-20(14-27)16-30-34(25)21-11-8-10-19(13-21)26(35)36;1-7-9-10-17(8-2)15-30-24-31-20(28-11-13-39-5)19(21(32-24)29-12-14-40-6)34-35-25-33-22(26-3)23(27-4)36(25)16-18(37)38;1-14-12-18(27-8-10-39-4)29-20(28-9-11-40-5)19(14)31-32-24-30-21(25-2)22(26-3)33(24)16-7-6-15(23(35)36)13-17(16)34(37)38;1-6-14(3)26-20-19(21(28-16(5)22(35)36)30-23(29-20)27-15(4)7-2)31-32-24-25-12-13-33(24)17-8-10-18(11-9-17)34(37)38/h11-14,17-18H,9-10H2,1-8H3,(H,39,40)(H2,31,32,33);9-11,13-15,20-21H,6-8,12,17H2,1-5H3,(H,37,38)(H2,30,31,32);6-15,17-18H,5H2,1-4H3,(H,37,38)(H2,28,29,30);9-11,13-15,17,19-20H,6-8,12,16H2,1-5H3,(H,35,36)(H2,28,30,31);8,10-13,16,18H,5-7,9,15H2,1-4H3,(H,35,36)(H2,28,29,31);17H,7-16H2,1-2,5-6H3,(H,37,38)(H3,28,29,30,31,32);6-7,12-13H,8-11H2,1,4-5H3,(H,35,36)(H2,27,28,29);8-16H,6-7H2,1-5H3,(H,35,36)(H3,26,27,28,29,30)/b35-34+;34-33+;3*33-32+;35-34+;2*32-31+
InChIKeyLXCVYERVPMIFBA-DEDWDXMESA-N
MW4308.96 g/mol
LogP47.19
Rot. Bonds106

About 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid

2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 159482057) has the molecular formula C210H264N72O30S and a molecular weight of 4308.96 g/mol. Its IUPAC name is 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid
PubChem CID159482057
Molecular FormulaC210H264N72O30S
Molecular Weight4308.96 g/mol
Exact Mass4306.11
IUPAC Name2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid
SMILESCCC(C)Nc1cc(C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)CC)n1.CCC(C)Nc1cc(C)c(/N=N/c2nc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCC(C)Nc1nc(NC(C)CC)c(/N=N/c2nccn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(C#N)c(C)nn1-c1ccccc1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccc1.CCCCC(CC)CNc1nc(NC)cc(C)c1/N=N/c1c(C#N)cnn1-c1cccc(C(=O)O)c1.[C-]#[N+]c1nc(/N=N/c2c(C)cc(NCCOC)nc2NCCOC)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1[N+]#[C-].[C-]#[N+]c1nc(/N=N/c2c(NCCOC)nc(NCC(CC)CCCC)nc2NCCOC)n(CC(=O)O)c1[N+]#[C-]
InChIInChI=1S/C29H37N9O4.C28H36N8O2.C27H29N9O4.C27H37N7O4S.C26H32N8O2.C25H37N11O4.C24H24N10O6.C24H32N10O4/c1-9-17(4)31-23-13-16(3)24(26(33-23)32-18(5)10-2)34-35-27-21(15-30)25(29(6,7)8)36-37(27)22-12-11-19(38(41)42)14-20(22)28(39)40;1-6-8-12-21(7-2)17-30-26-25(18(3)15-24(32-26)31-20(5)28(37)38)33-34-27-23(16-29)19(4)35-36(27)22-13-10-9-11-14-22;1-5-17(3)28-22-15-16(2)23(25(30-22)29-18(4)26(37)38)32-33-27-31-24(19-9-7-6-8-10-19)34-35(27)20-11-13-21(14-12-20)36(39)40;1-6-8-12-20(7-2)16-28-25-24(18(3)15-23(31-25)30-19(4)27(35)36)32-33-26-22(39(5,37)38)17-29-34(26)21-13-10-9-11-14-21;1-5-7-9-18(6-2)15-29-24-23(17(3)12-22(28-4)31-24)32-33-25-20(14-27)16-30-34(25)21-11-8-10-19(13-21)26(35)36;1-7-9-10-17(8-2)15-30-24-31-20(28-11-13-39-5)19(21(32-24)29-12-14-40-6)34-35-25-33-22(26-3)23(27-4)36(25)16-18(37)38;1-14-12-18(27-8-10-39-4)29-20(28-9-11-40-5)19(14)31-32-24-30-21(25-2)22(26-3)33(24)16-7-6-15(23(35)36)13-17(16)34(37)38;1-6-14(3)26-20-19(21(28-16(5)22(35)36)30-23(29-20)27-15(4)7-2)31-32-24-25-12-13-33(24)17-8-10-18(11-9-17)34(37)38/h11-14,17-18H,9-10H2,1-8H3,(H,39,40)(H2,31,32,33);9-11,13-15,20-21H,6-8,12,17H2,1-5H3,(H,37,38)(H2,30,31,32);6-15,17-18H,5H2,1-4H3,(H,37,38)(H2,28,29,30);9-11,13-15,17,19-20H,6-8,12,16H2,1-5H3,(H,35,36)(H2,28,30,31);8,10-13,16,18H,5-7,9,15H2,1-4H3,(H,35,36)(H2,28,29,31);17H,7-16H2,1-2,5-6H3,(H,37,38)(H3,28,29,30,31,32);6-7,12-13H,8-11H2,1,4-5H3,(H,35,36)(H2,27,28,29);8-16H,6-7H2,1-5H3,(H,35,36)(H3,26,27,28,29,30)/b35-34+;34-33+;3*33-32+;35-34+;2*32-31+
InChIKeyLXCVYERVPMIFBA-DEDWDXMESA-N
XLogP47.19
TPSA1329.48 Ų
H-Bond Donors26
H-Bond Acceptors86
Rotatable Bonds106
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004308.96
LogP ≤ 547.19
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1086

Analyze 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid (CID 159482057) is 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid is CCC(C)Nc1cc(C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2C(=O)O)c(NC(C)CC)n1.CCC(C)Nc1cc(C)c(/N=N/c2nc(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCC(C)Nc1nc(NC(C)CC)c(/N=N/c2nccn2-c2ccc([N+](=O)[O-])cc2)c(NC(C)C(=O)O)n1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(C#N)c(C)nn1-c1ccccc1.CCCCC(CC)CNc1nc(NC(C)C(=O)O)cc(C)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccc1.CCCCC(CC)CNc1nc(NC)cc(C)c1/N=N/c1c(C#N)cnn1-c1cccc(C(=O)O)c1.[C-]#[N+]c1nc(/N=N/c2c(C)cc(NCCOC)nc2NCCOC)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1[N+]#[C-].[C-]#[N+]c1nc(/N=N/c2c(NCCOC)nc(NCC(CC)CCCC)nc2NCCOC)n(CC(=O)O)c1[N+]#[C-].
What is the InChIKey of 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is LXCVYERVPMIFBA-DEDWDXMESA-N. The full InChI is InChI=1S/C29H37N9O4.C28H36N8O2.C27H29N9O4.C27H37N7O4S.C26H32N8O2.C25H37N11O4.C24H24N10O6.C24H32N10O4/c1-9-17(4)31-23-13-16(3)24(26(33-23)32-18(5)10-2)34-35-27-21(15-30)25(29(6,7)8)36-37(27)22-12-11-19(38(41)42)14-20(22)28(39)40;1-6-8-12-21(7-2)17-30-26-25(18(3)15-24(32-26)31-20(5)28(37)38)33-34-27-23(16-29)19(4)35-36(27)22-13-10-9-11-14-22;1-5-17(3)28-22-15-16(2)23(25(30-22)29-18(4)26(37)38)32-33-27-31-24(19-9-7-6-8-10-19)34-35(27)20-11-13-21(14-12-20)36(39)40;1-6-8-12-20(7-2)16-28-25-24(18(3)15-23(31-25)30-19(4)27(35)36)32-33-26-22(39(5,37)38)17-29-34(26)21-13-10-9-11-14-21;1-5-7-9-18(6-2)15-29-24-23(17(3)12-22(28-4)31-24)32-33-25-20(14-27)16-30-34(25)21-11-8-10-19(13-21)26(35)36;1-7-9-10-17(8-2)15-30-24-31-20(28-11-13-39-5)19(21(32-24)29-12-14-40-6)34-35-25-33-22(26-3)23(27-4)36(25)16-18(37)38;1-14-12-18(27-8-10-39-4)29-20(28-9-11-40-5)19(14)31-32-24-30-21(25-2)22(26-3)33(24)16-7-6-15(23(35)36)13-17(16)34(37)38;1-6-14(3)26-20-19(21(28-16(5)22(35)36)30-23(29-20)27-15(4)7-2)31-32-24-25-12-13-33(24)17-8-10-18(11-9-17)34(37)38/h11-14,17-18H,9-10H2,1-8H3,(H,39,40)(H2,31,32,33);9-11,13-15,20-21H,6-8,12,17H2,1-5H3,(H,37,38)(H2,30,31,32);6-15,17-18H,5H2,1-4H3,(H,37,38)(H2,28,29,30);9-11,13-15,17,19-20H,6-8,12,16H2,1-5H3,(H,35,36)(H2,28,30,31);8,10-13,16,18H,5-7,9,15H2,1-4H3,(H,35,36)(H2,28,29,31);17H,7-16H2,1-2,5-6H3,(H,37,38)(H3,28,29,30,31,32);6-7,12-13H,8-11H2,1,4-5H3,(H,35,36)(H2,27,28,29);8-16H,6-7H2,1-5H3,(H,35,36)(H3,26,27,28,29,30)/b35-34+;34-33+;3*33-32+;35-34+;2*32-31+.
What are the key properties of 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid?
2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 4308.96 g/mol, XLogP of 47.19, 106 rotatable bonds, 26 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2,6-bis(butan-2-ylamino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-5-nitrobenzoic acid;2-[[2,6-bis(butan-2-ylamino)-5-[[1-(4-nitrophenyl)imidazol-2-yl]diazenyl]pyrimidin-4-yl]amino]propanoic acid;4-[2-[[2,6-bis(2-methoxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-4,5-diisocyanoimidazol-1-yl]-3-nitrobenzoic acid;2-[[6-(butan-2-ylamino)-4-methyl-3-[[2-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-yl]diazenyl]-2-pyridinyl]amino]propanoic acid;3-[4-cyano-5-[[2-(2-ethylhexylamino)-4-methyl-6-(methylamino)-3-pyridinyl]diazenyl]pyrazol-1-yl]benzoic acid;2-[[5-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)diazenyl]-6-(2-ethylhexylamino)-4-methyl-2-pyridinyl]amino]propanoic acid;2-[2-[[2-(2-ethylhexylamino)-4,6-bis(2-methoxyethylamino)pyrimidin-5-yl]diazenyl]-4,5-diisocyanoimidazol-1-yl]acetic acid;2-[[6-(2-ethylhexylamino)-4-methyl-5-[(4-methylsulfonyl-1-phenylpyrazol-5-yl)diazenyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 159482057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).