ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate

C29H37N5O3 — CID 54198551

IUPACethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCC4CCCCC4)ccc3n2CCCC(=O)OCC)cc1
InChIInChI=1S/C29H37N5O3/c1-2-37-27(35)9-6-16-34-25-15-14-23(29(36)32-19-21-7-4-3-5-8-21)18-24(25)33-26(34)17-20-10-12-22(13-11-20)28(30)31/h10-15,18,21H,2-9,16-17,19H2,1H3,(H3,30,31)(H,32,36)
InChIKeyPNOMOFIUXODIEI-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.56
Rot. Bonds11

About ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate

ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate (PubChem CID 54198551) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
PubChem CID54198551
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nameethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCC4CCCCC4)ccc3n2CCCC(=O)OCC)cc1
InChIInChI=1S/C29H37N5O3/c1-2-37-27(35)9-6-16-34-25-15-14-23(29(36)32-19-21-7-4-3-5-8-21)18-24(25)33-26(34)17-20-10-12-22(13-11-20)28(30)31/h10-15,18,21H,2-9,16-17,19H2,1H3,(H3,30,31)(H,32,36)
InChIKeyPNOMOFIUXODIEI-UHFFFAOYSA-N
XLogP4.56
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
CID 23302416
4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
CID 23302645
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 90727175
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 18674347
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
CID 18674294
N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
CID 10231922
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
CID 159199211
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate (CID 54198551) is ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate is [H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCC4CCCCC4)ccc3n2CCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate?
The InChIKey is PNOMOFIUXODIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-2-37-27(35)9-6-16-34-25-15-14-23(29(36)32-19-21-7-4-3-5-8-21)18-24(25)33-26(34)17-20-10-12-22(13-11-20)28(30)31/h10-15,18,21H,2-9,16-17,19H2,1H3,(H3,30,31)(H,32,36).
What are the key properties of ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate?
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate has a molecular weight of 503.65 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 54198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).