1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate

C103H124BrN17O14S3 — CID 161437793

IUPAC1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
SMILESC=C(Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O)c1ccc(Br)cc1.CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.COC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H30BrN5O2.2C26H32N4O4S.C25H30N4O4S/c1-17(18-8-11-20(27)12-9-18)29-26-30-22-16-19(10-13-23(22)32(26)15-14-24(28)33)25(34)31(2)21-6-4-3-5-7-21;1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2;1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22;1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h8-13,16,21H,1,3-7,14-15H2,2H3,(H2,28,33)(H,29,30);2*8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32);7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyVYWMJJZSJOGRGR-UHFFFAOYSA-N
MW2000.33 g/mol
LogP20.07
Rot. Bonds34

About 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate

1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate (PubChem CID 161437793) has the molecular formula C103H124BrN17O14S3 and a molecular weight of 2000.33 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
PubChem CID161437793
Molecular FormulaC103H124BrN17O14S3
Molecular Weight2000.33 g/mol
Exact Mass1997.79
IUPAC Name1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
SMILESC=C(Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O)c1ccc(Br)cc1.CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.COC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H30BrN5O2.2C26H32N4O4S.C25H30N4O4S/c1-17(18-8-11-20(27)12-9-18)29-26-30-22-16-19(10-13-23(22)32(26)15-14-24(28)33)25(34)31(2)21-6-4-3-5-7-21;1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2;1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22;1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h8-13,16,21H,1,3-7,14-15H2,2H3,(H2,28,33)(H,29,30);2*8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32);7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyVYWMJJZSJOGRGR-UHFFFAOYSA-N
XLogP20.07
TPSA373.84 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.33
LogP ≤ 520.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The IUPAC name of 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate (CID 161437793) is 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate is C=C(Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O)c1ccc(Br)cc1.CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.COC(=O)CCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
The InChIKey is VYWMJJZSJOGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O2.2C26H32N4O4S.C25H30N4O4S/c1-17(18-8-11-20(27)12-9-18)29-26-30-22-16-19(10-13-23(22)32(26)15-14-24(28)33)25(34)31(2)21-6-4-3-5-7-21;1-29(19-9-4-3-5-10-19)25(33)18-13-14-21-20(17-18)27-26(28-24(32)22-11-8-16-35-22)30(21)15-7-6-12-23(31)34-2;1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22;1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h8-13,16,21H,1,3-7,14-15H2,2H3,(H2,28,33)(H,29,30);2*8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32);7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31).
What are the key properties of 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate?
1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate has a molecular weight of 2000.33 g/mol, XLogP of 20.07, 34 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate is sourced from PubChem (CID 161437793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).