methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate

C187H236N28O17S — CID 158455349

IUPACmethyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CC)n(CCCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CCc4ccccc4)n(CCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCOC)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C37H38N4O2.C32H36N4O2.C30H43N5O3S.C30H41N5O3.C29H39N5O4.C29H39N5O3/c1-3-4-11-24-40-33-21-20-29(37(42)43-2)26-32(33)39-36(40)30-17-12-18-31-35(30)41(25-23-28-15-9-6-10-16-28)34(38-31)22-19-27-13-7-5-8-14-27;1-4-6-10-20-35-28-19-18-24(32(37)38-3)22-27(28)34-31(35)25-16-11-17-26-30(25)36(29(5-2)33-26)21-12-15-23-13-8-7-9-14-23;1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4;1-5-7-9-18-34-26-16-15-22(29(36)38-4)21-25(26)32-28(34)23-13-11-14-24-27(23)35(19-10-8-6-2)30(33-24)31-17-12-20-37-3;1-5-6-7-16-33-25-14-13-21(28(35)38-4)20-24(25)31-27(33)22-11-8-12-23-26(22)34(17-10-19-37-3)29(32-23)30-15-9-18-36-2;1-5-7-9-18-33-25-15-14-21(28(35)37-4)20-24(25)31-27(33)22-12-10-13-23-26(22)34(17-8-6-2)29(32-23)30-16-11-19-36-3/h5-10,12-18,20-21,26H,3-4,11,19,22-25H2,1-2H3;7-9,11,13-14,16-19,22H,4-6,10,12,15,20-21H2,1-3H3;9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);11,13-16,21H,5-10,12,17-20H2,1-4H3,(H,31,33);8,11-14,20H,5-7,9-10,15-19H2,1-4H3,(H,30,32);10,12-15,20H,5-9,11,16-19H2,1-4H3,(H,30,32)
InChIKeyHEMPPCIDQDXYKV-UHFFFAOYSA-N
MW3180.19 g/mol
LogP40.21
Rot. Bonds82

About methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate

methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 158455349) has the molecular formula C187H236N28O17S and a molecular weight of 3180.19 g/mol. Its IUPAC name is methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID158455349
Molecular FormulaC187H236N28O17S
Molecular Weight3180.19 g/mol
Exact Mass3177.82
IUPAC Namemethyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CC)n(CCCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CCc4ccccc4)n(CCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCOC)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C37H38N4O2.C32H36N4O2.C30H43N5O3S.C30H41N5O3.C29H39N5O4.C29H39N5O3/c1-3-4-11-24-40-33-21-20-29(37(42)43-2)26-32(33)39-36(40)30-17-12-18-31-35(30)41(25-23-28-15-9-6-10-16-28)34(38-31)22-19-27-13-7-5-8-14-27;1-4-6-10-20-35-28-19-18-24(32(37)38-3)22-27(28)34-31(35)25-16-11-17-26-30(25)36(29(5-2)33-26)21-12-15-23-13-8-7-9-14-23;1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4;1-5-7-9-18-34-26-16-15-22(29(36)38-4)21-25(26)32-28(34)23-13-11-14-24-27(23)35(19-10-8-6-2)30(33-24)31-17-12-20-37-3;1-5-6-7-16-33-25-14-13-21(28(35)38-4)20-24(25)31-27(33)22-11-8-12-23-26(22)34(17-10-19-37-3)29(32-23)30-15-9-18-36-2;1-5-7-9-18-33-25-15-14-21(28(35)37-4)20-24(25)31-27(33)22-12-10-13-23-26(22)34(17-8-6-2)29(32-23)30-16-11-19-36-3/h5-10,12-18,20-21,26H,3-4,11,19,22-25H2,1-2H3;7-9,11,13-14,16-19,22H,4-6,10,12,15,20-21H2,1-3H3;9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);11,13-16,21H,5-10,12,17-20H2,1-4H3,(H,31,33);8,11-14,20H,5-7,9-10,15-19H2,1-4H3,(H,30,32);10,12-15,20H,5-9,11,16-19H2,1-4H3,(H,30,32)
InChIKeyHEMPPCIDQDXYKV-UHFFFAOYSA-N
XLogP40.21
TPSA472.15 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds82
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003180.19
LogP ≤ 540.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(9-ethyl-9H-carbazol-3-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazole-5-carboxylate
CID 76282712
Methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
CID 58217304
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217318
2-[3-Hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid;2-[2-(2-hydroxyphenyl)-3-pentylbenzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylic acid;methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-phenylpropyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(3-methoxypropyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 157623714
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate;bis(methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate);2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 157922807
1-(4,4-Difluorocyclohexyl)-2-methylbenzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 158892435
1-(4,4-Difluorocyclohexyl)-2-methylbenzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-ethyl-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 159370348
1-(4,4-Difluorocyclohexyl)-2-methylbenzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-ethyl-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 161128945
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
methyl 1-butyl-2-[1-(3-methylbut-2-enyl)-2-oxo-3-(2-phenylethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-propan-2-yl-2-sulfanylidene-1H-benzimidazol-4-yl)benzimidazole-5-carboxylate;methyl 1-cyclopentyl-2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161771122
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-[3-butyl-2-(2-hydroxyphenyl)benzimidazol-4-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-phenylethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-[(4-methylphenyl)methyl]-2-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]benzimidazole-5-carboxylate
CID 162163200
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-3-ylbenzimidazole-5-carboxylate
CID 101951505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate (CID 158455349) is methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CC)n(CCCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(CCc4ccccc4)n(CCc4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCCC)c23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)n(CCCOC)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is HEMPPCIDQDXYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O2.C32H36N4O2.C30H43N5O3S.C30H41N5O3.C29H39N5O4.C29H39N5O3/c1-3-4-11-24-40-33-21-20-29(37(42)43-2)26-32(33)39-36(40)30-17-12-18-31-35(30)41(25-23-28-15-9-6-10-16-28)34(38-31)22-19-27-13-7-5-8-14-27;1-4-6-10-20-35-28-19-18-24(32(37)38-3)22-27(28)34-31(35)25-16-11-17-26-30(25)36(29(5-2)33-26)21-12-15-23-13-8-7-9-14-23;1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4;1-5-7-9-18-34-26-16-15-22(29(36)38-4)21-25(26)32-28(34)23-13-11-14-24-27(23)35(19-10-8-6-2)30(33-24)31-17-12-20-37-3;1-5-6-7-16-33-25-14-13-21(28(35)38-4)20-24(25)31-27(33)22-11-8-12-23-26(22)34(17-10-19-37-3)29(32-23)30-15-9-18-36-2;1-5-7-9-18-33-25-15-14-21(28(35)37-4)20-24(25)31-27(33)22-12-10-13-23-26(22)34(17-8-6-2)29(32-23)30-16-11-19-36-3/h5-10,12-18,20-21,26H,3-4,11,19,22-25H2,1-2H3;7-9,11,13-14,16-19,22H,4-6,10,12,15,20-21H2,1-3H3;9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);11,13-16,21H,5-10,12,17-20H2,1-4H3,(H,31,33);8,11-14,20H,5-7,9-10,15-19H2,1-4H3,(H,30,32);10,12-15,20H,5-9,11,16-19H2,1-4H3,(H,30,32).
What are the key properties of methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate?
methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 3180.19 g/mol, XLogP of 40.21, 82 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-bis(2-phenylethyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-ethyl-3-(3-phenylpropyl)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-pentylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropyl)-2-(3-methoxypropylamino)benzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 158455349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).