3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid

C26H31N5O3 — CID 18412505

IUPAC3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)C4CCCC4)ccc3n2C)cc1
InChIInChI=1S/C26H31N5O3/c1-30-22-12-11-19(26(34)31(15-14-24(32)33)20-4-2-3-5-20)16-21(22)29-23(30)13-8-17-6-9-18(10-7-17)25(27)28/h6-7,9-12,16,20H,2-5,8,13-15H2,1H3,(H3,27,28)(H,32,33)
InChIKeyLZKUOVURJFHONS-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.50
Rot. Bonds9

About 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid

3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid (PubChem CID 18412505) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
PubChem CID18412505
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)C4CCCC4)ccc3n2C)cc1
InChIInChI=1S/C26H31N5O3/c1-30-22-12-11-19(26(34)31(15-14-24(32)33)20-4-2-3-5-20)16-21(22)29-23(30)13-8-17-6-9-18(10-7-17)25(27)28/h6-7,9-12,16,20H,2-5,8,13-15H2,1H3,(H3,27,28)(H,32,33)
InChIKeyLZKUOVURJFHONS-UHFFFAOYSA-N
XLogP3.50
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.50
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 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
CID 18674294
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 15516421

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid (CID 18412505) is 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)C4CCCC4)ccc3n2C)cc1.
What is the InChIKey of 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid?
The InChIKey is LZKUOVURJFHONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-30-22-12-11-19(26(34)31(15-14-24(32)33)20-4-2-3-5-20)16-21(22)29-23(30)13-8-17-6-9-18(10-7-17)25(27)28/h6-7,9-12,16,20H,2-5,8,13-15H2,1H3,(H3,27,28)(H,32,33).
What are the key properties of 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid?
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid has a molecular weight of 461.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid is sourced from PubChem (CID 18412505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).