ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate

C24H31N3O3 — CID 19757328

IUPACethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C24H31N3O3/c1-2-30-23(29)17-21(16-19-9-4-3-5-10-19)27-22(28)11-7-6-8-18-12-14-20(15-13-18)24(25)26/h3-5,9-10,12-15,21H,2,6-8,11,16-17H2,1H3,(H3,25,26)(H,27,28)
InChIKeyPYSRSJDFHGHMMQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.36
Rot. Bonds12

About ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate

ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate (PubChem CID 19757328) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate
PubChem CID19757328
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)Cc2ccccc2)cc1
InChIInChI=1S/C24H31N3O3/c1-2-30-23(29)17-21(16-19-9-4-3-5-10-19)27-22(28)11-7-6-8-18-12-14-20(15-13-18)24(25)26/h3-5,9-10,12-15,21H,2,6-8,11,16-17H2,1H3,(H3,25,26)(H,27,28)
InChIKeyPYSRSJDFHGHMMQ-UHFFFAOYSA-N
XLogP3.36
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate?
The IUPAC name of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate (CID 19757328) is ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate?
The canonical SMILES for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate?
The InChIKey is PYSRSJDFHGHMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-30-23(29)17-21(16-19-9-4-3-5-10-19)27-22(28)11-7-6-8-18-12-14-20(15-13-18)24(25)26/h3-5,9-10,12-15,21H,2,6-8,11,16-17H2,1H3,(H3,25,26)(H,27,28).
What are the key properties of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate?
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate has a molecular weight of 409.53 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate is sourced from PubChem (CID 19757328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).