N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide

C171H210Br3Cl4F12N33O22 — CID 163695976

IUPACN-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide
SMILESBr.Br.Br.C.CCCN.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCN)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)CCCc7ccc(N(CCCl)CCCl)cc7)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)O)cc6)[nH]c5c4)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C46H55Cl2N9O3.C37H46N8O4.C32H38N8O2.C30H32N6O3.C14H19Cl2NO2.C3H9N.4C2HF3O2.CH4.3BrH/c1-55-26-28-57(29-27-55)37-15-19-40-42(32-37)54-46(52-40)35-12-18-39-41(31-35)53-45(51-39)34-10-16-38(17-11-34)60-30-3-2-6-43(58)49-22-23-50-44(59)7-4-5-33-8-13-36(14-9-33)56(24-20-47)25-21-48;1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45;1-39-15-17-40(18-16-39)24-8-12-27-29(21-24)38-32(36-27)23-7-11-26-28(20-23)37-31(35-26)22-5-9-25(10-6-22)42-19-3-2-4-30(41)34-14-13-33;1-35-13-15-36(16-14-35)22-8-12-25-27(19-22)34-30(32-25)21-7-11-24-26(18-21)33-29(31-24)20-5-9-23(10-6-20)39-17-3-2-4-28(37)38;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-3-4;4*3-2(4,5)1(6)7;;;;/h8-19,31-32H,2-7,20-30H2,1H3,(H,49,58)(H,50,59)(H,51,53)(H,52,54);8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43);5-12,20-21H,2-4,13-19,33H2,1H3,(H,34,41)(H,35,37)(H,36,38);5-12,18-19H,2-4,13-17H2,1H3,(H,31,33)(H,32,34)(H,37,38);4-7H,1-3,8-11H2,(H,18,19);2-4H2,1H3;4*(H,6,7);1H4;3*1H
InChIKeyAZFKPKNOKCPGOG-UHFFFAOYSA-N
MW3689.27 g/mol
LogP31.27
Rot. Bonds63

About N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide

N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide (PubChem CID 163695976) has the molecular formula C171H210Br3Cl4F12N33O22 and a molecular weight of 3689.27 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide
PubChem CID163695976
Molecular FormulaC171H210Br3Cl4F12N33O22
Molecular Weight3689.27 g/mol
Exact Mass3682.24
IUPAC NameN-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide
SMILESBr.Br.Br.C.CCCN.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCN)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)CCCc7ccc(N(CCCl)CCCl)cc7)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)O)cc6)[nH]c5c4)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C46H55Cl2N9O3.C37H46N8O4.C32H38N8O2.C30H32N6O3.C14H19Cl2NO2.C3H9N.4C2HF3O2.CH4.3BrH/c1-55-26-28-57(29-27-55)37-15-19-40-42(32-37)54-46(52-40)35-12-18-39-41(31-35)53-45(51-39)34-10-16-38(17-11-34)60-30-3-2-6-43(58)49-22-23-50-44(59)7-4-5-33-8-13-36(14-9-33)56(24-20-47)25-21-48;1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45;1-39-15-17-40(18-16-39)24-8-12-27-29(21-24)38-32(36-27)23-7-11-26-28(20-23)37-31(35-26)22-5-9-25(10-6-22)42-19-3-2-4-30(41)34-14-13-33;1-35-13-15-36(16-14-35)22-8-12-25-27(19-22)34-30(32-25)21-7-11-24-26(18-21)33-29(31-24)20-5-9-23(10-6-20)39-17-3-2-4-28(37)38;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-3-4;4*3-2(4,5)1(6)7;;;;/h8-19,31-32H,2-7,20-30H2,1H3,(H,49,58)(H,50,59)(H,51,53)(H,52,54);8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43);5-12,20-21H,2-4,13-19,33H2,1H3,(H,34,41)(H,35,37)(H,36,38);5-12,18-19H,2-4,13-17H2,1H3,(H,31,33)(H,32,34)(H,37,38);4-7H,1-3,8-11H2,(H,18,19);2-4H2,1H3;4*(H,6,7);1H4;3*1H
InChIKeyAZFKPKNOKCPGOG-UHFFFAOYSA-N
XLogP31.27
TPSA729.33 Ų
H-Bond Donors21
H-Bond Acceptors36
Rotatable Bonds63
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003689.27
LogP ≤ 531.27
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide with MolForge

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Related Compounds

N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 174053425
tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
CID 163695979
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206
N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
CID 10438610
[3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid
CID 163949351
N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide
CID 102476461
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-propylamino]acetyl]-prop-2-ynylamino]acetic acid
CID 162493159
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide
CID 90682049
N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 72699193

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide?
The IUPAC name of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide (CID 163695976) is N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide.
What is the SMILES notation for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide?
The canonical SMILES for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide is Br.Br.Br.C.CCCN.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCN)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)CCCc7ccc(N(CCCl)CCCl)cc7)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)O)cc6)[nH]c5c4)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide?
The InChIKey is AZFKPKNOKCPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55Cl2N9O3.C37H46N8O4.C32H38N8O2.C30H32N6O3.C14H19Cl2NO2.C3H9N.4C2HF3O2.CH4.3BrH/c1-55-26-28-57(29-27-55)37-15-19-40-42(32-37)54-46(52-40)35-12-18-39-41(31-35)53-45(51-39)34-10-16-38(17-11-34)60-30-3-2-6-43(58)49-22-23-50-44(59)7-4-5-33-8-13-36(14-9-33)56(24-20-47)25-21-48;1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45;1-39-15-17-40(18-16-39)24-8-12-27-29(21-24)38-32(36-27)23-7-11-26-28(20-23)37-31(35-26)22-5-9-25(10-6-22)42-19-3-2-4-30(41)34-14-13-33;1-35-13-15-36(16-14-35)22-8-12-25-27(19-22)34-30(32-25)21-7-11-24-26(18-21)33-29(31-24)20-5-9-23(10-6-20)39-17-3-2-4-28(37)38;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;1-2-3-4;4*3-2(4,5)1(6)7;;;;/h8-19,31-32H,2-7,20-30H2,1H3,(H,49,58)(H,50,59)(H,51,53)(H,52,54);8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43);5-12,20-21H,2-4,13-19,33H2,1H3,(H,34,41)(H,35,37)(H,36,38);5-12,18-19H,2-4,13-17H2,1H3,(H,31,33)(H,32,34)(H,37,38);4-7H,1-3,8-11H2,(H,18,19);2-4H2,1H3;4*(H,6,7);1H4;3*1H.
What are the key properties of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide?
N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide has a molecular weight of 3689.27 g/mol, XLogP of 31.27, 63 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]ethyl]-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate;methane;5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoic acid;propan-1-amine;tetrakis(2,2,2-trifluoroacetic acid);trihydrobromide is sourced from PubChem (CID 163695976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).