N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine

C176H242ClN35O24 — CID 159543728

IUPACN-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine
SMILESCCCN.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)O.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)OC.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCN)c6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1.CO.C[C@H](Cl)C(=O)O
InChIInChI=1S/C36H43N7O4.C35H41N7O4.C31H36N8O2.C31H59N5O6.C29H30N6O3.C7H15NO2.C3H5ClO2.C3H9N.CH4O/c1-5-15-43(24(2)36(45)46-4)33(44)10-7-20-47-28-9-6-8-25(21-28)34-37-29-13-11-26(22-31(29)39-34)35-38-30-14-12-27(23-32(30)40-35)42-18-16-41(3)17-19-42;1-4-14-42(23(2)35(44)45)32(43)9-6-19-46-27-8-5-7-24(20-27)33-36-28-12-10-25(21-30(28)38-33)34-37-29-13-11-26(22-31(29)39-34)41-17-15-40(3)16-18-41;1-38-13-15-39(16-14-38)23-8-10-26-28(20-23)37-31(35-26)22-7-9-25-27(19-22)36-30(34-25)21-4-2-5-24(18-21)41-17-3-6-29(40)33-12-11-32;1-12-17-32-22(6)27(37)33(18-13-2)23(7)28(38)34(19-14-3)24(8)29(39)35(20-15-4)25(9)30(40)36(21-16-5)26(10)31(41)42-11;1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37;1-4-5-8-6(2)7(9)10-3;1-2(4)3(5)6;1-2-3-4;1-2/h6,8-9,11-14,21-24H,5,7,10,15-20H2,1-4H3,(H,37,39)(H,38,40);5,7-8,10-13,20-23H,4,6,9,14-19H2,1-3H3,(H,36,38)(H,37,39)(H,44,45);2,4-5,7-10,18-20H,3,6,11-17,32H2,1H3,(H,33,40)(H,34,36)(H,35,37);22-26,32H,12-21H2,1-11H3;2,4-5,7-10,16-18H,3,6,11-15H2,1H3,(H,30,32)(H,31,33)(H,36,37);6,8H,4-5H2,1-3H3;2H,1H3,(H,5,6);2-4H2,1H3;2H,1H3/t24-;23-;;22-,23-,24-,25-,26-;;6-;2-;;/m11.1.10../s1
InChIKeyMENOBWFRFDHQFR-BTPOPFKCSA-N
MW3267.55 g/mol
LogP23.67
Rot. Bonds68

About N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine

N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine (PubChem CID 159543728) has the molecular formula C176H242ClN35O24 and a molecular weight of 3267.55 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine
PubChem CID159543728
Molecular FormulaC176H242ClN35O24
Molecular Weight3267.55 g/mol
Exact Mass3264.85
IUPAC NameN-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine
SMILESCCCN.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)O.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)OC.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCN)c6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1.CO.C[C@H](Cl)C(=O)O
InChIInChI=1S/C36H43N7O4.C35H41N7O4.C31H36N8O2.C31H59N5O6.C29H30N6O3.C7H15NO2.C3H5ClO2.C3H9N.CH4O/c1-5-15-43(24(2)36(45)46-4)33(44)10-7-20-47-28-9-6-8-25(21-28)34-37-29-13-11-26(22-31(29)39-34)35-38-30-14-12-27(23-32(30)40-35)42-18-16-41(3)17-19-42;1-4-14-42(23(2)35(44)45)32(43)9-6-19-46-27-8-5-7-24(20-27)33-36-28-12-10-25(21-30(28)38-33)34-37-29-13-11-26(22-31(29)39-34)41-17-15-40(3)16-18-41;1-38-13-15-39(16-14-38)23-8-10-26-28(20-23)37-31(35-26)22-7-9-25-27(19-22)36-30(34-25)21-4-2-5-24(18-21)41-17-3-6-29(40)33-12-11-32;1-12-17-32-22(6)27(37)33(18-13-2)23(7)28(38)34(19-14-3)24(8)29(39)35(20-15-4)25(9)30(40)36(21-16-5)26(10)31(41)42-11;1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37;1-4-5-8-6(2)7(9)10-3;1-2(4)3(5)6;1-2-3-4;1-2/h6,8-9,11-14,21-24H,5,7,10,15-20H2,1-4H3,(H,37,39)(H,38,40);5,7-8,10-13,20-23H,4,6,9,14-19H2,1-3H3,(H,36,38)(H,37,39)(H,44,45);2,4-5,7-10,18-20H,3,6,11-17,32H2,1H3,(H,33,40)(H,34,36)(H,35,37);22-26,32H,12-21H2,1-11H3;2,4-5,7-10,16-18H,3,6,11-15H2,1H3,(H,30,32)(H,31,33)(H,36,37);6,8H,4-5H2,1-3H3;2H,1H3,(H,5,6);2-4H2,1H3;2H,1H3/t24-;23-;;22-,23-,24-,25-,26-;;6-;2-;;/m11.1.10../s1
InChIKeyMENOBWFRFDHQFR-BTPOPFKCSA-N
XLogP23.67
TPSA730.37 Ų
H-Bond Donors17
H-Bond Acceptors41
Rotatable Bonds68
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003267.55
LogP ≤ 523.67
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine with MolForge

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Related Compounds

(2S)-N-(2-amino-2-oxoethyl)-N-[4-[methyl-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]-1-[(2S)-1-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 156013468
N-[3-[[2-[2-aminoethyl-[2-[[2-[[2-[3-imidazol-1-ylpropyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-methylamino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 162666445
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate
CID 168275697
N-[4-[(2-amino-2-oxoethyl)-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butyl]-N-methyl-4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 156014408
(2S)-N-(2-amino-2-oxoethyl)-N-[4-[methyl-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 156009972
(2S)-N-(2-amino-2-oxoethyl)-N-[4-[methyl-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]-1-[(2S)-1-[(2S)-1-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 156010239
(2S)-N-(2-amino-2-oxoethyl)-N-[4-[methyl-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]-1-[(2S)-1-[(2S)-1-[(2S)-1-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 156012947
N-[4-[(2-amino-2-oxoethyl)-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]propanoyl]-methylamino]propanoyl]-methylamino]propanoyl]-methylamino]propanoyl]amino]butyl]-N-methyl-4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 156014336
N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[4-[methyl-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 156018852
(2S,4R)-N-(2-amino-2-oxoethyl)-4-hydroxy-1-[(2S,4R)-4-hydroxy-1-[(2S,4R)-4-hydroxy-1-[(2S,4R)-4-hydroxy-1-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[4-[methyl-[4-[3-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]pyrrolidine-2-carboxamide
CID 156019003
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[[2-[[1-[3-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[4-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 162644742
N-[3-[[2-[[2-[2-aminoethyl-[2-[[2-[2-aminoethyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-amino-2-oxoethyl)amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 162645691

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine?
The IUPAC name of N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine (CID 159543728) is N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine.
What is the SMILES notation for N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine?
The canonical SMILES for N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine is CCCN.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)O.CCCN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)OC.CCCN[C@H](C)C(=O)OC.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCN)c6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1.CO.C[C@H](Cl)C(=O)O.
What is the InChIKey of N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine?
The InChIKey is MENOBWFRFDHQFR-BTPOPFKCSA-N. The full InChI is InChI=1S/C36H43N7O4.C35H41N7O4.C31H36N8O2.C31H59N5O6.C29H30N6O3.C7H15NO2.C3H5ClO2.C3H9N.CH4O/c1-5-15-43(24(2)36(45)46-4)33(44)10-7-20-47-28-9-6-8-25(21-28)34-37-29-13-11-26(22-31(29)39-34)35-38-30-14-12-27(23-32(30)40-35)42-18-16-41(3)17-19-42;1-4-14-42(23(2)35(44)45)32(43)9-6-19-46-27-8-5-7-24(20-27)33-36-28-12-10-25(21-30(28)38-33)34-37-29-13-11-26(22-31(29)39-34)41-17-15-40(3)16-18-41;1-38-13-15-39(16-14-38)23-8-10-26-28(20-23)37-31(35-26)22-7-9-25-27(19-22)36-30(34-25)21-4-2-5-24(18-21)41-17-3-6-29(40)33-12-11-32;1-12-17-32-22(6)27(37)33(18-13-2)23(7)28(38)34(19-14-3)24(8)29(39)35(20-15-4)25(9)30(40)36(21-16-5)26(10)31(41)42-11;1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37;1-4-5-8-6(2)7(9)10-3;1-2(4)3(5)6;1-2-3-4;1-2/h6,8-9,11-14,21-24H,5,7,10,15-20H2,1-4H3,(H,37,39)(H,38,40);5,7-8,10-13,20-23H,4,6,9,14-19H2,1-3H3,(H,36,38)(H,37,39)(H,44,45);2,4-5,7-10,18-20H,3,6,11-17,32H2,1H3,(H,33,40)(H,34,36)(H,35,37);22-26,32H,12-21H2,1-11H3;2,4-5,7-10,16-18H,3,6,11-15H2,1H3,(H,30,32)(H,31,33)(H,36,37);6,8H,4-5H2,1-3H3;2H,1H3,(H,5,6);2-4H2,1H3;2H,1H3/t24-;23-;;22-,23-,24-,25-,26-;;6-;2-;;/m11.1.10../s1.
What are the key properties of N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine?
N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine has a molecular weight of 3267.55 g/mol, XLogP of 23.67, 68 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide;(2S)-2-chloropropanoic acid;methanol;methyl (2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoate;4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid;(2R)-2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]propanoic acid;methyl (2R)-2-(propylamino)propanoate;methyl (2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-[propyl-[(2R)-2-(propylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;propan-1-amine is sourced from PubChem (CID 159543728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).