2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid

C23H26N6O3 — CID 20814025

IUPAC2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)O)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C23H26N6O3/c1-14(2)9-10-27-17-8-7-15(22(24)25)11-16(17)26-20(27)12-28-18-5-3-4-6-19(18)29(23(28)32)13-21(30)31/h3-8,11,14H,9-10,12-13H2,1-2H3,(H3,24,25)(H,30,31)
InChIKeyMYTGEFQLNGMMEZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.62
Rot. Bonds8

About 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid

2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 20814025) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID20814025
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)O)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C23H26N6O3/c1-14(2)9-10-27-17-8-7-15(22(24)25)11-16(17)26-20(27)12-28-18-5-3-4-6-19(18)29(23(28)32)13-21(30)31/h3-8,11,14H,9-10,12-13H2,1-2H3,(H3,24,25)(H,30,31)
InChIKeyMYTGEFQLNGMMEZ-UHFFFAOYSA-N
XLogP2.62
TPSA131.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid (CID 20814025) is 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid is [H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)O)c3ccccc31)n2CCC(C)C.
What is the InChIKey of 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is MYTGEFQLNGMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14(2)9-10-27-17-8-7-15(22(24)25)11-16(17)26-20(27)12-28-18-5-3-4-6-19(18)29(23(28)32)13-21(30)31/h3-8,11,14H,9-10,12-13H2,1-2H3,(H3,24,25)(H,30,31).
What are the key properties of 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 434.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 20814025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).