[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

C84H106N16O11S+2 — CID 159994646

IUPAC[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1
InChIInChI=1S/C29H36N6O4.C28H34N6O4.C27H34N4O3S/c1-3-34(23-9-5-4-6-10-23)28(38)21-14-17-25-24(19-21)31-29(35(25)18-8-7-11-26(30)36)32-27(37)20-12-15-22(16-13-20)33(2)39;1-32(21-8-4-3-5-9-21)27(37)20-13-16-24-23(18-20)30-28(34(24)17-7-6-10-25(29)35)31-26(36)19-11-14-22(15-12-19)33(2)38;1-19(32)10-5-4-8-16-31-23-15-14-20(26(34)30(2)21-11-6-3-7-12-21)18-22(23)28-27(31)29-25(33)24-13-9-17-35-24/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37);11-16,18,21H,3-10,17H2,1-2H3,(H2-,29,30,31,35,36);9,13-15,17-18,21H,3-8,10-12,16H2,1-2H3,(H,28,29,33)/p+2
InChIKeyOHJQNJRKZIAGPM-UHFFFAOYSA-P
MW1547.94 g/mol
LogP15.07
Rot. Bonds31

About [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (PubChem CID 159994646) has the molecular formula C84H106N16O11S+2 and a molecular weight of 1547.94 g/mol. Its IUPAC name is [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
PubChem CID159994646
Molecular FormulaC84H106N16O11S+2
Molecular Weight1547.94 g/mol
Exact Mass1546.79
IUPAC Name[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1
InChIInChI=1S/C29H36N6O4.C28H34N6O4.C27H34N4O3S/c1-3-34(23-9-5-4-6-10-23)28(38)21-14-17-25-24(19-21)31-29(35(25)18-8-7-11-26(30)36)32-27(37)20-12-15-22(16-13-20)33(2)39;1-32(21-8-4-3-5-9-21)27(37)20-13-16-24-23(18-20)30-28(34(24)17-7-6-10-25(29)35)31-26(36)19-11-14-22(15-12-19)33(2)38;1-19(32)10-5-4-8-16-31-23-15-14-20(26(34)30(2)21-11-6-3-7-12-21)18-22(23)28-27(31)29-25(33)24-13-9-17-35-24/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37);11-16,18,21H,3-10,17H2,1-2H3,(H2-,29,30,31,35,36);9,13-15,17-18,21H,3-8,10-12,16H2,1-2H3,(H,28,29,33)/p+2
InChIKeyOHJQNJRKZIAGPM-UHFFFAOYSA-P
XLogP15.07
TPSA345.10 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.94
LogP ≤ 515.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The IUPAC name of [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (CID 159994646) is [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.
What is the SMILES notation for [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The canonical SMILES for [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is CC(=O)CCCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1.
What is the InChIKey of [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The InChIKey is OHJQNJRKZIAGPM-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H36N6O4.C28H34N6O4.C27H34N4O3S/c1-3-34(23-9-5-4-6-10-23)28(38)21-14-17-25-24(19-21)31-29(35(25)18-8-7-11-26(30)36)32-27(37)20-12-15-22(16-13-20)33(2)39;1-32(21-8-4-3-5-9-21)27(37)20-13-16-24-23(18-20)30-28(34(24)17-7-6-10-25(29)35)31-26(36)19-11-14-22(15-12-19)33(2)38;1-19(32)10-5-4-8-16-31-23-15-14-20(26(34)30(2)21-11-6-3-7-12-21)18-22(23)28-27(31)29-25(33)24-13-9-17-35-24/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37);11-16,18,21H,3-10,17H2,1-2H3,(H2-,29,30,31,35,36);9,13-15,17-18,21H,3-8,10-12,16H2,1-2H3,(H,28,29,33)/p+2.
What are the key properties of [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide has a molecular weight of 1547.94 g/mol, XLogP of 15.07, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium;N-cyclohexyl-N-methyl-1-(6-oxoheptyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 159994646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).