methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

C202H238N28O18S3 — CID 159302542

IUPACmethyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCCCCCNc1c(NC(=S)NCCCOC)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCC(C)C.CCCCNc1c(NC(=S)NCCc2ccccc2)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCCOC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CCC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COCCCNC(=S)Nc1cccc(-c2nc3cc(C(=O)OC)ccc3n2CCC(C)C)c1NCCCOC
InChIInChI=1S/C42H40N4O3.C41H38N4O3.C32H39N5O3S.C30H43N5O3S.C29H41N5O4S.C28H37N5O2/c1-28(2)23-25-46-39-34(18-12-19-35(39)43-40(46)33-17-10-11-20-38(33)47)41-44-36-27-31(42(48)49-3)21-22-37(36)45(41)26-24-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30;1-27(2)26-45-38-33(18-12-19-34(38)42-39(45)32-17-10-11-20-37(32)46)40-43-35-25-30(41(47)48-3)21-22-36(35)44(40)24-23-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29;1-4-5-18-33-29-25(13-9-14-26(29)36-32(41)34-19-17-23-11-7-6-8-12-23)30-35-27-22-24(31(38)40-3)15-16-28(27)37(30)20-10-21-39-2;1-6-7-8-16-31-27-23(11-9-12-24(27)34-30(39)32-17-10-19-37-4)28-33-25-20-22(29(36)38-5)13-14-26(25)35(28)18-15-21(2)3;1-20(2)13-16-34-25-12-11-21(28(35)38-5)19-24(25)32-27(34)22-9-6-10-23(26(22)30-14-7-17-36-3)33-29(39)31-15-8-18-37-4;1-5-8-16-29-28-31-22-13-11-12-21(25(22)33(28)18-10-7-3)26-30-23-19-20(27(34)35-4)14-15-24(23)32(26)17-9-6-2/h4-22,27-28,32,47H,23-26H2,1-3H3;4-22,25,27,31,46H,23-24,26H2,1-3H3;6-9,11-16,22,33H,4-5,10,17-21H2,1-3H3,(H2,34,36,41);9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);6,9-12,19-20,30H,7-8,13-18H2,1-5H3,(H2,31,33,39);11-15,19H,5-10,16-18H2,1-4H3,(H,29,31)
InChIKeyLBNAVPITNDHYRD-UHFFFAOYSA-N
MW3442.50 g/mol
LogP43.26
Rot. Bonds77

About methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate

methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (PubChem CID 159302542) has the molecular formula C202H238N28O18S3 and a molecular weight of 3442.50 g/mol. Its IUPAC name is methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
PubChem CID159302542
Molecular FormulaC202H238N28O18S3
Molecular Weight3442.50 g/mol
Exact Mass3439.77
IUPAC Namemethyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
SMILESCCCCCNc1c(NC(=S)NCCCOC)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCC(C)C.CCCCNc1c(NC(=S)NCCc2ccccc2)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCCOC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CCC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COCCCNC(=S)Nc1cccc(-c2nc3cc(C(=O)OC)ccc3n2CCC(C)C)c1NCCCOC
InChIInChI=1S/C42H40N4O3.C41H38N4O3.C32H39N5O3S.C30H43N5O3S.C29H41N5O4S.C28H37N5O2/c1-28(2)23-25-46-39-34(18-12-19-35(39)43-40(46)33-17-10-11-20-38(33)47)41-44-36-27-31(42(48)49-3)21-22-37(36)45(41)26-24-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30;1-27(2)26-45-38-33(18-12-19-34(38)42-39(45)32-17-10-11-20-37(32)46)40-43-35-25-30(41(47)48-3)21-22-36(35)44(40)24-23-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29;1-4-5-18-33-29-25(13-9-14-26(29)36-32(41)34-19-17-23-11-7-6-8-12-23)30-35-27-22-24(31(38)40-3)15-16-28(27)37(30)20-10-21-39-2;1-6-7-8-16-31-27-23(11-9-12-24(27)34-30(39)32-17-10-19-37-4)28-33-25-20-22(29(36)38-5)13-14-26(25)35(28)18-15-21(2)3;1-20(2)13-16-34-25-12-11-21(28(35)38-5)19-24(25)32-27(34)22-9-6-10-23(26(22)30-14-7-17-36-3)33-29(39)31-15-8-18-37-4;1-5-8-16-29-28-31-22-13-11-12-21(25(22)33(28)18-10-7-3)26-30-23-19-20(27(34)35-4)14-15-24(23)32(26)17-9-6-2/h4-22,27-28,32,47H,23-26H2,1-3H3;4-22,25,27,31,46H,23-24,26H2,1-3H3;6-9,11-16,22,33H,4-5,10,17-21H2,1-3H3,(H2,34,36,41);9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);6,9-12,19-20,30H,7-8,13-18H2,1-5H3,(H2,31,33,39);11-15,19H,5-10,16-18H2,1-4H3,(H,29,31)
InChIKeyLBNAVPITNDHYRD-UHFFFAOYSA-N
XLogP43.26
TPSA515.86 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds77
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003442.50
LogP ≤ 543.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

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-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 51348928
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 71600787
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 157061438
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348494
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 71601188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (CID 159302542) is methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is CCCCCNc1c(NC(=S)NCCCOC)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCC(C)C.CCCCNc1c(NC(=S)NCCc2ccccc2)cccc1-c1nc2cc(C(=O)OC)ccc2n1CCCOC.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCC)c2n1CCCC.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccccc4O)n(CCC(C)C)c13)n2CCC(c1ccccc1)c1ccccc1.COCCCNC(=S)Nc1cccc(-c2nc3cc(C(=O)OC)ccc3n2CCC(C)C)c1NCCCOC.
What is the InChIKey of methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
The InChIKey is LBNAVPITNDHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O3.C41H38N4O3.C32H39N5O3S.C30H43N5O3S.C29H41N5O4S.C28H37N5O2/c1-28(2)23-25-46-39-34(18-12-19-35(39)43-40(46)33-17-10-11-20-38(33)47)41-44-36-27-31(42(48)49-3)21-22-37(36)45(41)26-24-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30;1-27(2)26-45-38-33(18-12-19-34(38)42-39(45)32-17-10-11-20-37(32)46)40-43-35-25-30(41(47)48-3)21-22-36(35)44(40)24-23-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29;1-4-5-18-33-29-25(13-9-14-26(29)36-32(41)34-19-17-23-11-7-6-8-12-23)30-35-27-22-24(31(38)40-3)15-16-28(27)37(30)20-10-21-39-2;1-6-7-8-16-31-27-23(11-9-12-24(27)34-30(39)32-17-10-19-37-4)28-33-25-20-22(29(36)38-5)13-14-26(25)35(28)18-15-21(2)3;1-20(2)13-16-34-25-12-11-21(28(35)38-5)19-24(25)32-27(34)22-9-6-10-23(26(22)30-14-7-17-36-3)33-29(39)31-15-8-18-37-4;1-5-8-16-29-28-31-22-13-11-12-21(25(22)33(28)18-10-7-3)26-30-23-19-20(27(34)35-4)14-15-24(23)32(26)17-9-6-2/h4-22,27-28,32,47H,23-26H2,1-3H3;4-22,25,27,31,46H,23-24,26H2,1-3H3;6-9,11-16,22,33H,4-5,10,17-21H2,1-3H3,(H2,34,36,41);9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39);6,9-12,19-20,30H,7-8,13-18H2,1-5H3,(H2,31,33,39);11-15,19H,5-10,16-18H2,1-4H3,(H,29,31).
What are the key properties of methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?
methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate has a molecular weight of 3442.50 g/mol, XLogP of 43.26, 77 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 159302542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).