N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide

C250H341N53O24 — CID 159446909

IUPACN-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1
InChIInChI=1S/C89H124N18O9.C82H113N19O8.C79H104N16O7/c1-13-32-102(81(110)24-19-45-115-70-22-17-21-62(49-70)76-52-64-47-63(25-28-73(64)92-76)77-53-65-48-68(26-29-74(65)93-77)100-41-37-98(11)38-42-100)58-82(111)103(33-14-2)59-83(112)104(34-15-3)60-84(113)105(35-16-4)61-85(114)106(57-79(90)108)55-67-56-107(97-96-67)36-20-31-91-80(109)23-18-46-116-86-71(88(5,6)7)50-66(51-72(86)89(8,9)10)87-94-75-30-27-69(54-78(75)95-87)101-43-39-99(12)40-44-101;1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96;1-11-28-92(73(98)20-15-39-101-62-18-13-17-54(43-62)68-46-56-41-55(21-24-65(56)82-68)69-47-57-42-60(22-25-66(57)83-69)90-35-31-88(9)32-36-90)52-74(99)93(29-12-2)53-75(100)94(51-71(80)96)49-59-50-95(87-86-59)30-16-27-81-72(97)19-14-40-102-76-63(78(3,4)5)44-58(45-64(76)79(6,7)8)77-84-67-26-23-61(48-70(67)85-77)91-37-33-89(10)34-38-91/h17,21-22,25-30,47-51,54,56,96-97H,13-16,18-20,23-24,31-46,52-53,55,57-61H2,1-12H3,(H2,90,108)(H,91,109)(H,94,95);15,19-20,23-28,44-49,51,91-92H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90);13,17-18,21-26,41-45,48,50H,11-12,14-16,19-20,27-40,46-47,49,51-53H2,1-10H3,(H2,80,96)(H,81,97)(H,84,85)
InChIKeyLSWHYHAVGUPGGV-UHFFFAOYSA-N
MW4472.82 g/mol
LogP28.57
Rot. Bonds105

About N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 159446909) has the molecular formula C250H341N53O24 and a molecular weight of 4472.82 g/mol. Its IUPAC name is N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID159446909
Molecular FormulaC250H341N53O24
Molecular Weight4472.82 g/mol
Exact Mass4469.71
IUPAC NameN-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1
InChIInChI=1S/C89H124N18O9.C82H113N19O8.C79H104N16O7/c1-13-32-102(81(110)24-19-45-115-70-22-17-21-62(49-70)76-52-64-47-63(25-28-73(64)92-76)77-53-65-48-68(26-29-74(65)93-77)100-41-37-98(11)38-42-100)58-82(111)103(33-14-2)59-83(112)104(34-15-3)60-84(113)105(35-16-4)61-85(114)106(57-79(90)108)55-67-56-107(97-96-67)36-20-31-91-80(109)23-18-46-116-86-71(88(5,6)7)50-66(51-72(86)89(8,9)10)87-94-75-30-27-69(54-78(75)95-87)101-43-39-99(12)40-44-101;1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96;1-11-28-92(73(98)20-15-39-101-62-18-13-17-54(43-62)68-46-56-41-55(21-24-65(56)82-68)69-47-57-42-60(22-25-66(57)83-69)90-35-31-88(9)32-36-90)52-74(99)93(29-12-2)53-75(100)94(51-71(80)96)49-59-50-95(87-86-59)30-16-27-81-72(97)19-14-40-102-76-63(78(3,4)5)44-58(45-64(76)79(6,7)8)77-84-67-26-23-61(48-70(67)85-77)91-37-33-89(10)34-38-91/h17,21-22,25-30,47-51,54,56,96-97H,13-16,18-20,23-24,31-46,52-53,55,57-61H2,1-12H3,(H2,90,108)(H,91,109)(H,94,95);15,19-20,23-28,44-49,51,91-92H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90);13,17-18,21-26,41-45,48,50H,11-12,14-16,19-20,27-40,46-47,49,51-53H2,1-10H3,(H2,80,96)(H,81,97)(H,84,85)
InChIKeyLSWHYHAVGUPGGV-UHFFFAOYSA-N
XLogP28.57
TPSA832.70 Ų
H-Bond Donors15
H-Bond Acceptors54
Rotatable Bonds105
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004472.82
LogP ≤ 528.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1054

Analyze N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 159446909) is N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide is CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)CC1=CN(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)NN1)C(=O)CCCOc1cccc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.
What is the InChIKey of N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is LSWHYHAVGUPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H124N18O9.C82H113N19O8.C79H104N16O7/c1-13-32-102(81(110)24-19-45-115-70-22-17-21-62(49-70)76-52-64-47-63(25-28-73(64)92-76)77-53-65-48-68(26-29-74(65)93-77)100-41-37-98(11)38-42-100)58-82(111)103(33-14-2)59-83(112)104(34-15-3)60-84(113)105(35-16-4)61-85(114)106(57-79(90)108)55-67-56-107(97-96-67)36-20-31-91-80(109)23-18-46-116-86-71(88(5,6)7)50-66(51-72(86)89(8,9)10)87-94-75-30-27-69(54-78(75)95-87)101-43-39-99(12)40-44-101;1-12-30-97(73(104)22-17-42-108-62-20-15-19-56(44-62)78-85-65-26-23-57(47-68(65)88-78)79-86-66-27-24-60(48-69(66)89-79)95-38-34-93(10)35-39-95)53-74(105)98(31-13-2)54-75(106)99(32-14-3)55-76(107)100(52-71(83)102)50-59-51-101(92-91-59)33-18-29-84-72(103)21-16-43-109-77-63(81(4,5)6)45-58(46-64(77)82(7,8)9)80-87-67-28-25-61(49-70(67)90-80)96-40-36-94(11)37-41-96;1-11-28-92(73(98)20-15-39-101-62-18-13-17-54(43-62)68-46-56-41-55(21-24-65(56)82-68)69-47-57-42-60(22-25-66(57)83-69)90-35-31-88(9)32-36-90)52-74(99)93(29-12-2)53-75(100)94(51-71(80)96)49-59-50-95(87-86-59)30-16-27-81-72(97)19-14-40-102-76-63(78(3,4)5)44-58(45-64(76)79(6,7)8)77-84-67-26-23-61(48-70(67)85-77)91-37-33-89(10)34-38-91/h17,21-22,25-30,47-51,54,56,96-97H,13-16,18-20,23-24,31-46,52-53,55,57-61H2,1-12H3,(H2,90,108)(H,91,109)(H,94,95);15,19-20,23-28,44-49,51,91-92H,12-14,16-18,21-22,29-43,50,52-55H2,1-11H3,(H2,83,102)(H,84,103)(H,85,88)(H,86,89)(H,87,90);13,17-18,21-26,41-45,48,50H,11-12,14-16,19-20,27-40,46-47,49,51-53H2,1-10H3,(H2,80,96)(H,81,97)(H,84,85).
What are the key properties of N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 4472.82 g/mol, XLogP of 28.57, 105 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide;N-[3-[5-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]-1,2-dihydrotriazol-3-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 159446909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).