[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium

C29H37N6O4+ — CID 59083093

IUPAC[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
SMILESCCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1
InChIInChI=1S/C29H36N6O4/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/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37)/p+1
InChIKeyBPRAUEMSUZLWNU-UHFFFAOYSA-O
MW533.65 g/mol
LogP4.78
Rot. Bonds11

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(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium (PubChem CID 59083093) has the molecular formula C29H37N6O4+ and a molecular weight of 533.65 g/mol. Its IUPAC name is [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
PubChem CID59083093
Molecular FormulaC29H37N6O4+
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC Name[4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium
SMILESCCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](C)=O)cc1)n2CCCCC(N)=O)C1CCCCC1
InChIInChI=1S/C29H36N6O4/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/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37)/p+1
InChIKeyBPRAUEMSUZLWNU-UHFFFAOYSA-O
XLogP4.78
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-N-cyclohexyl-1-(3-oxobutyl)-N-prop-2-enylbenzimidazole-5-carboxamide
CID 59083118
2-[(4-chlorobenzoyl)amino]-N-cyclohexyl-N-methyl-1-(3-oxobutyl)benzimidazole-5-carboxamide
CID 59083099
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoic acid
CID 159567057
N-[1-(3-amino-3-oxopropyl)-5-[[cyclohexyl(hydroxy)amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 58742769
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoic acid
CID 10117609
N-cyclohexyl-2-[(3,4-dimethylbenzoyl)amino]-N-methyl-1-(3-oxopropyl)benzimidazole-5-carboxamide
CID 142243763
4-[5-[cyclohexyl(methyl)carbamoyl]-2-[(2-hydroxybenzoyl)amino]benzimidazol-1-yl]butanoic acid;thiophene
CID 174476872
N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 58742931
2-amino-1-butyl-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide
CID 59083098
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 44588719

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?
The IUPAC name of [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium (CID 59083093) is [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium?
The canonical SMILES for [4-[[1-(5-amino-5-oxopentyl)-5-[cyclohexyl(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium is CCN(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?
The InChIKey is BPRAUEMSUZLWNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N6O4/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/h12-17,19,23H,3-11,18H2,1-2H3,(H2-,30,31,32,36,37)/p+1.
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(ethyl)carbamoyl]benzimidazol-2-yl]carbamoyl]phenyl]-methyl-oxoazanium has a molecular weight of 533.65 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59083093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).