ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate

C22H26N6O2 — CID 10645022

IUPACethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate
SMILES[H]/N=C(\N)c1cccc(CCC(Cn2cnc3cc(/C(N)=N/[H])ccc32)C(=O)OCC)c1
InChIInChI=1S/C22H26N6O2/c1-2-30-22(29)17(7-6-14-4-3-5-15(10-14)20(23)24)12-28-13-27-18-11-16(21(25)26)8-9-19(18)28/h3-5,8-11,13,17H,2,6-7,12H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyVOHUAWPHONBNQL-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.42
Rot. Bonds9

About ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate

ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate (PubChem CID 10645022) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate
PubChem CID10645022
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nameethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate
SMILES[H]/N=C(\N)c1cccc(CCC(Cn2cnc3cc(/C(N)=N/[H])ccc32)C(=O)OCC)c1
InChIInChI=1S/C22H26N6O2/c1-2-30-22(29)17(7-6-14-4-3-5-15(10-14)20(23)24)12-28-13-27-18-11-16(21(25)26)8-9-19(18)28/h3-5,8-11,13,17H,2,6-7,12H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyVOHUAWPHONBNQL-UHFFFAOYSA-N
XLogP2.42
TPSA143.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
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 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate?
The IUPAC name of ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate (CID 10645022) is ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate.
What is the SMILES notation for ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate?
The canonical SMILES for ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate is [H]/N=C(\N)c1cccc(CCC(Cn2cnc3cc(/C(N)=N/[H])ccc32)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate?
The InChIKey is VOHUAWPHONBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-30-22(29)17(7-6-14-4-3-5-15(10-14)20(23)24)12-28-13-27-18-11-16(21(25)26)8-9-19(18)28/h3-5,8-11,13,17H,2,6-7,12H2,1H3,(H3,23,24)(H3,25,26).
What are the key properties of ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate?
ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate has a molecular weight of 406.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-carbamimidoylbenzimidazol-1-yl)methyl]-4-(3-carbamimidoylphenyl)butanoate is sourced from PubChem (CID 10645022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).