4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid

C27H33N5O3 — CID 23302645

IUPAC4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCC(=O)O)cc1
InChIInChI=1S/C27H33N5O3/c1-31(27(35)20-6-3-2-4-7-20)21-13-14-23-22(17-21)30-24(32(23)15-5-8-25(33)34)16-18-9-11-19(12-10-18)26(28)29/h9-14,17,20H,2-8,15-16H2,1H3,(H3,28,29)(H,33,34)
InChIKeyFSFCPFNKQJMPNF-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.32
Rot. Bonds9

About 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid

4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid (PubChem CID 23302645) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
PubChem CID23302645
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCC(=O)O)cc1
InChIInChI=1S/C27H33N5O3/c1-31(27(35)20-6-3-2-4-7-20)21-13-14-23-22(17-21)30-24(32(23)15-5-8-25(33)34)16-18-9-11-19(12-10-18)26(28)29/h9-14,17,20H,2-8,15-16H2,1H3,(H3,28,29)(H,33,34)
InChIKeyFSFCPFNKQJMPNF-UHFFFAOYSA-N
XLogP4.32
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
CID 54198551
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
N-methyl-N-[2-phenacyl-1-(2-phenylethyl)benzimidazol-5-yl]cyclohexanecarboxamide
CID 58742961
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride
CID 70286828
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
CID 23302903
N-[1-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]benzimidazol-5-yl]-3-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 22450035
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
2-[benzenesulfonyl-[1-benzyl-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-5-yl]amino]acetic acid;hydrochloride
CID 23302347
4-[[5-[benzenesulfonyl(2-pyrrolidin-1-ylethyl)amino]-1-benzylbenzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 70287355

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid (CID 23302645) is 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid is [H]/N=C(\N)c1ccc(Cc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid?
The InChIKey is FSFCPFNKQJMPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-31(27(35)20-6-3-2-4-7-20)21-13-14-23-22(17-21)30-24(32(23)15-5-8-25(33)34)16-18-9-11-19(12-10-18)26(28)29/h9-14,17,20H,2-8,15-16H2,1H3,(H3,28,29)(H,33,34).
What are the key properties of 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid?
4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 23302645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).