ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride

C28H36ClN5O3 — CID 18412709

IUPACethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)C4CCCC4)ccc3n2C)cc1
InChIInChI=1S/C28H35N5O3.ClH/c1-3-36-26(34)16-17-33(22-6-4-5-7-22)28(35)21-13-14-24-23(18-21)31-25(32(24)2)15-10-19-8-11-20(12-9-19)27(29)30;/h8-9,11-14,18,22H,3-7,10,15-17H2,1-2H3,(H3,29,30);1H
InChIKeyCCRDGKLYNTYRHI-UHFFFAOYSA-N
MW526.08 g/mol
LogP4.40
Rot. Bonds10

About ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride

ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride (PubChem CID 18412709) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
PubChem CID18412709
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Nameethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)C4CCCC4)ccc3n2C)cc1
InChIInChI=1S/C28H35N5O3.ClH/c1-3-36-26(34)16-17-33(22-6-4-5-7-22)28(35)21-13-14-24-23(18-21)31-25(32(24)2)15-10-19-8-11-20(12-9-19)27(29)30;/h8-9,11-14,18,22H,3-7,10,15-17H2,1-2H3,(H3,29,30);1H
InChIKeyCCRDGKLYNTYRHI-UHFFFAOYSA-N
XLogP4.40
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 54.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride (CID 18412709) is ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)C4CCCC4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride?
The InChIKey is CCRDGKLYNTYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.ClH/c1-3-36-26(34)16-17-33(22-6-4-5-7-22)28(35)21-13-14-24-23(18-21)31-25(32(24)2)15-10-19-8-11-20(12-9-19)27(29)30;/h8-9,11-14,18,22H,3-7,10,15-17H2,1-2H3,(H3,29,30);1H.
What are the key properties of ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride?
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride has a molecular weight of 526.08 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride is sourced from PubChem (CID 18412709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).