methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate

C194H224N28O14 — CID 158269512

IUPACmethyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(-c4cccnc4)n(CCC(c4ccccc4)c4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CC(C)C.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC(C)C)c13)n2CC(C)C.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC4=CCCCC4)c13)n2CC(C)C
InChIInChI=1S/C41H39N5O2.C34H36N4O3.C32H41N5O2.C31H34N4O3.2C28H37N5O2/c1-3-4-11-25-45-37-22-21-31(41(47)48-2)27-36(37)44-40(45)34-19-12-20-35-38(34)46(39(43-35)32-18-13-24-42-28-32)26-23-33(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-22(2)21-38-30-16-15-25(34(40)41-3)20-29(30)36-33(38)27-13-8-14-28-31(27)37(18-17-23-9-5-4-6-10-23)32(35-28)24-11-7-12-26(39)19-24;1-4-6-19-33-32-35-26-15-11-14-25(29(26)37(32)21-18-23-12-9-8-10-13-23)30-34-27-22-24(31(38)39-3)16-17-28(27)36(30)20-7-5-2;1-19(2)14-15-34-28-24(10-7-11-25(28)32-29(34)21-8-6-9-23(36)16-21)30-33-26-17-22(31(37)38-5)12-13-27(26)35(30)18-20(3)4;1-7-8-14-29-28-31-22-11-9-10-21(25(22)33(28)17-19(4)5)26-30-23-15-20(27(34)35-6)12-13-24(23)32(26)16-18(2)3;1-6-8-15-29-28-31-22-12-10-11-21(25(22)32(28)16-9-7-2)26-30-23-17-20(27(34)35-5)13-14-24(23)33(26)18-19(3)4/h5-10,12-22,24,27-28,33H,3-4,11,23,25-26H2,1-2H3;7-9,11-16,19-20,22,39H,4-6,10,17-18,21H2,1-3H3;11-12,14-17,22H,4-10,13,18-21H2,1-3H3,(H,33,35);6-13,16-17,19-20,36H,14-15,18H2,1-5H3;9-13,15,18-19H,7-8,14,16-17H2,1-6H3,(H,29,31);10-14,17,19H,6-9,15-16,18H2,1-5H3,(H,29,31)
InChIKeyGIVUXRFDQQYEJH-UHFFFAOYSA-N
MW3172.11 g/mol
LogP44.60
Rot. Bonds61

About methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate

methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate (PubChem CID 158269512) has the molecular formula C194H224N28O14 and a molecular weight of 3172.11 g/mol. Its IUPAC name is methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
PubChem CID158269512
Molecular FormulaC194H224N28O14
Molecular Weight3172.11 g/mol
Exact Mass3169.77
IUPAC Namemethyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc3nc(-c4cccnc4)n(CCC(c4ccccc4)c4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CC(C)C.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC(C)C)c13)n2CC(C)C.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC4=CCCCC4)c13)n2CC(C)C
InChIInChI=1S/C41H39N5O2.C34H36N4O3.C32H41N5O2.C31H34N4O3.2C28H37N5O2/c1-3-4-11-25-45-37-22-21-31(41(47)48-2)27-36(37)44-40(45)34-19-12-20-35-38(34)46(39(43-35)32-18-13-24-42-28-32)26-23-33(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-22(2)21-38-30-16-15-25(34(40)41-3)20-29(30)36-33(38)27-13-8-14-28-31(27)37(18-17-23-9-5-4-6-10-23)32(35-28)24-11-7-12-26(39)19-24;1-4-6-19-33-32-35-26-15-11-14-25(29(26)37(32)21-18-23-12-9-8-10-13-23)30-34-27-22-24(31(38)39-3)16-17-28(27)36(30)20-7-5-2;1-19(2)14-15-34-28-24(10-7-11-25(28)32-29(34)21-8-6-9-23(36)16-21)30-33-26-17-22(31(37)38-5)12-13-27(26)35(30)18-20(3)4;1-7-8-14-29-28-31-22-11-9-10-21(25(22)33(28)17-19(4)5)26-30-23-15-20(27(34)35-6)12-13-24(23)32(26)16-18(2)3;1-6-8-15-29-28-31-22-12-10-11-21(25(22)32(28)16-9-7-2)26-30-23-17-20(27(34)35-5)13-14-24(23)33(26)18-19(3)4/h5-10,12-22,24,27-28,33H,3-4,11,23,25-26H2,1-2H3;7-9,11-16,19-20,22,39H,4-6,10,17-18,21H2,1-3H3;11-12,14-17,22H,4-10,13,18-21H2,1-3H3,(H,33,35);6-13,16-17,19-20,36H,14-15,18H2,1-5H3;9-13,15,18-19H,7-8,14,16-17H2,1-6H3,(H,29,31);10-14,17,19H,6-9,15-16,18H2,1-5H3,(H,29,31)
InChIKeyGIVUXRFDQQYEJH-UHFFFAOYSA-N
XLogP44.60
TPSA461.08 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds61
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003172.11
LogP ≤ 544.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

(2S)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491166
(2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 46881984
2-[2,3-Bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276045
Tryptophan, N-[[1-cyclohexyl-2-(2-methyl-6-quinolinyl)-1H-benzimidazol-5-yl]carbonyl]-5-hydroxy-
CID 5276155
2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 5276159
2-[[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 5276161
Tryptophan, N-[[1-cyclohexyl-2-(3-phenyl-6-quinolinyl)-1H-benzimidazol-5-yl]carbonyl]-5-hydroxy-
CID 5276163
Tryptophan, N-[[1-cyclohexyl-2-(3-phenyl-7-quinolinyl)-1H-benzimidazol-5-yl]carbonyl]-5-hydroxy-
CID 5276195
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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate (CID 158269512) is methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate is CCCCCn1c(-c2cccc3nc(-c4cccnc4)n(CCC(c4ccccc4)c4ccccc4)c23)nc2cc(C(=O)OC)ccc21.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CC(C)C.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CC(C)C)c2n1CCCC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC(C)C)c13)n2CC(C)C.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cccc(O)c4)n(CCC4=CCCCC4)c13)n2CC(C)C.
What is the InChIKey of methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The InChIKey is GIVUXRFDQQYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N5O2.C34H36N4O3.C32H41N5O2.C31H34N4O3.2C28H37N5O2/c1-3-4-11-25-45-37-22-21-31(41(47)48-2)27-36(37)44-40(45)34-19-12-20-35-38(34)46(39(43-35)32-18-13-24-42-28-32)26-23-33(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-22(2)21-38-30-16-15-25(34(40)41-3)20-29(30)36-33(38)27-13-8-14-28-31(27)37(18-17-23-9-5-4-6-10-23)32(35-28)24-11-7-12-26(39)19-24;1-4-6-19-33-32-35-26-15-11-14-25(29(26)37(32)21-18-23-12-9-8-10-13-23)30-34-27-22-24(31(38)39-3)16-17-28(27)36(30)20-7-5-2;1-19(2)14-15-34-28-24(10-7-11-25(28)32-29(34)21-8-6-9-23(36)16-21)30-33-26-17-22(31(37)38-5)12-13-27(26)35(30)18-20(3)4;1-7-8-14-29-28-31-22-11-9-10-21(25(22)33(28)17-19(4)5)26-30-23-15-20(27(34)35-6)12-13-24(23)32(26)16-18(2)3;1-6-8-15-29-28-31-22-12-10-11-21(25(22)32(28)16-9-7-2)26-30-23-17-20(27(34)35-5)13-14-24(23)33(26)18-19(3)4/h5-10,12-22,24,27-28,33H,3-4,11,23,25-26H2,1-2H3;7-9,11-16,19-20,22,39H,4-6,10,17-18,21H2,1-3H3;11-12,14-17,22H,4-10,13,18-21H2,1-3H3,(H,33,35);6-13,16-17,19-20,36H,14-15,18H2,1-5H3;9-13,15,18-19H,7-8,14,16-17H2,1-6H3,(H,29,31);10-14,17,19H,6-9,15-16,18H2,1-5H3,(H,29,31).
What are the key properties of methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate has a molecular weight of 3172.11 g/mol, XLogP of 44.60, 61 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(butylamino)-3-(2-methylpropyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-butyl-2-(butylamino)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[2-(butylamino)-3-[2-(cyclohexen-1-yl)ethyl]benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxyphenyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(3,3-diphenylpropyl)-2-pyridin-3-ylbenzimidazol-4-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 2-[2-(3-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 158269512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).